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NNC 0113-0987

CAT: 0931-TYD-03221-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-03221-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2212021-61-7
Target
Others
Related Pathways
Others
Bioactivity
Tert-Butyl (S) -2- (4-fluoro-3,5-dimethylphenyl) -4-methyl-3- (2-oxo-2,3-dihydro-1H-imidazol-1-yl) -2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate is a pharmaceutical intermediate employed in the synthesis of various active compounds.
Smiles
C[C@H]1C2=C(N(N=C2CCN1C(OC(C)(C)C)=O)C3=CC(C)=C(F)C(C)=C3)N4C(=O)NC=C4
Molecular Formula
C23H28FN5O3
Molecular Weight
441.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5H-Pyrazolo(4,3-c)pyridine-5-carboxylic acid, 3-(2,3-dihydro-2-oxo-1H-imidazol-1-yl)-2-(4-fluoro-3,5-dimethylphenyl)-2,4,6,7-tetrahydro-4-methyl-, 1,1-dimethylethyl ester, (4S)-
CAS Number2212021-61-7
PubChem CID134385166
IUPAC Nametert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
Molecular FormulaC23H28FN5O3
Molecular Weight441.5
XLogP3.2
Topological Polar Surface Area79.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity759
SMILES
C[C@H]1C2=C(N(N=C2CCN1C(=O)OC(C)(C)C)C3=CC(=C(C(=C3)C)F)C)N4C=CNC4=O
InChI
InChI=1S/C23H28FN5O3/c1-13-11-16(12-14(2)19(13)24)29-20(28-10-8-25-21(28)30)18-15(3)27(9-7-17(18)26-29)22(31)32-23(4,5)6/h8,10-12,15H,7,9H2,1-6H3,(H,25,30)/t15-/m0/s1
InChIKey
QQFGLFJMCFLDIO-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of 5H-Pyrazolo(4,3-c)pyridine-5-carboxylic acid, 3-(2,3-dihydro-2-oxo-1H-imidazol-1-yl)-2-(4-fluoro-3,5-dimethylphenyl)-2,4,6,7-tetrahydro-4-methyl-, 1,1-dimethylethyl ester, (4S)-
CAS: 2212021-61-7
CID: 134385166
Formula: C23H28FN5O3
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass441.21761793
Monoisotopic Mass441.21761793
Topological Polar Surface Area79.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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