(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide

C21H20ClN7O3 — CID 58017498

IUPAC(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCc1cccc([C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C21H20ClN7O3/c1-13-3-2-4-14(9-13)19(30)21(32)29-18(7-8-25-29)20(31)23-11-15-10-16(22)5-6-17(15)28-12-24-26-27-28/h2-6,8-10,12,18-19,30H,7,11H2,1H3,(H,23,31)/t18-,19+/m0/s1
InChIKeyOBBDWVCSVSSPKF-RBUKOAKNSA-N
MW453.89 g/mol
LogP1.56
Rot. Bonds6

About (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 58017498) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID58017498
Molecular FormulaC21H20ClN7O3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCc1cccc([C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C21H20ClN7O3/c1-13-3-2-4-14(9-13)19(30)21(32)29-18(7-8-25-29)20(31)23-11-15-10-16(22)5-6-17(15)28-12-24-26-27-28/h2-6,8-10,12,18-19,30H,7,11H2,1H3,(H,23,31)/t18-,19+/m0/s1
InChIKeyOBBDWVCSVSSPKF-RBUKOAKNSA-N
XLogP1.56
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide (CID 58017498) is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide is Cc1cccc([C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1.
What is the InChIKey of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is OBBDWVCSVSSPKF-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c1-13-3-2-4-14(9-13)19(30)21(32)29-18(7-8-25-29)20(31)23-11-15-10-16(22)5-6-17(15)28-12-24-26-27-28/h2-6,8-10,12,18-19,30H,7,11H2,1H3,(H,23,31)/t18-,19+/m0/s1.
What are the key properties of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide?
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 453.89 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 58017498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).