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

C21H20ClN7O3 — CID 58017503

IUPAC(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H20ClN7O3/c22-16-6-7-17(28-13-24-26-27-28)15(11-16)12-23-20(31)18-8-9-25-29(18)21(32)19(30)10-14-4-2-1-3-5-14/h1-7,9,11,13,18-19,30H,8,10,12H2,(H,23,31)/t18-,19+/m0/s1
InChIKeyXGUWVECCDZSVBD-RBUKOAKNSA-N
MW453.89 g/mol
LogP1.12
Rot. Bonds7

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

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 58017503) 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-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID58017503
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-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)Cc1ccccc1
InChIInChI=1S/C21H20ClN7O3/c22-16-6-7-17(28-13-24-26-27-28)15(11-16)12-23-20(31)18-8-9-25-29(18)21(32)19(30)10-14-4-2-1-3-5-14/h1-7,9,11,13,18-19,30H,8,10,12H2,(H,23,31)/t18-,19+/m0/s1
InChIKeyXGUWVECCDZSVBD-RBUKOAKNSA-N
XLogP1.12
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 51.12
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-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide (CID 58017503) is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-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-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)Cc1ccccc1.
What is the InChIKey of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is XGUWVECCDZSVBD-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c22-16-6-7-17(28-13-24-26-27-28)15(11-16)12-23-20(31)18-8-9-25-29(18)21(32)19(30)10-14-4-2-1-3-5-14/h1-7,9,11,13,18-19,30H,8,10,12H2,(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-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide?
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 453.89 g/mol, XLogP of 1.12, 7 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-3-phenylpropanoyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 58017503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).