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CAT: 0607-BA3018-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3018-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1802997-81-4
Form
An oil
Molecular Formula
C22H23ClN2O5
Molecular Weight
430.88
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

ethyl 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CAS Number1802997-81-4
PubChem CID146681186
IUPAC Nameethyl 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
Molecular FormulaC22H23ClN2O5
Molecular Weight430.9
XLogP4
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity524
SMILES
CCOC(=O)C1=CC(=NN1C[C@@H](COC2=CC=C(C=C2)Cl)O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1
InChIKey
OFKGGSVHXHMDDN-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of ethyl 1-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylate
CAS: 1802997-81-4
CID: 146681186
Formula: C22H23ClN2O5
MW: 430.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass430.1295495
Monoisotopic Mass430.1295495
Topological Polar Surface Area82.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity524
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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