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NPD-340

CAT: 0013-GTR19199870-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199870-02Size:50 mg
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Description
NPD-340
CAS Number
1402938-63-9
Field of Research
Metabolism Research
Smiles
CC1 (C) C (=NN (C (C) C) C1=O) C2=CC (OCCCCOC3=CC=C (C=C3) C=4NN=NN4) =C (OC) C=C2
Molecular Formula
C26H32N6O4
Molecular Weight
492.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
CAS Number1402938-63-9
PubChem CID71460705
IUPAC Name5-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
Molecular FormulaC26H32N6O4
Molecular Weight492.6
XLogP4.6
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity755
SMILES
CC(C)N1C(=O)C(C(=N1)C2=CC(=C(C=C2)OC)OCCCCOC3=CC=C(C=C3)C4=NNN=N4)(C)C
InChI
InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31)
InChIKey
LSMMVMRAIOYJHV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[4-methoxy-3-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
CAS: 1402938-63-9
CID: 71460705
Formula: C26H32N6O4
MW: 492.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass492.24850352
Monoisotopic Mass492.24850352
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity755
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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