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

C21H17ClN8O3 — CID 127030662

IUPAC(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESN#Cc1cccc([C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C21H17ClN8O3/c22-16-4-5-17(29-12-25-27-28-29)15(9-16)11-24-20(32)18-6-7-26-30(18)21(33)19(31)14-3-1-2-13(8-14)10-23/h1-5,7-9,12,18-19,31H,6,11H2,(H,24,32)/t18-,19+/m0/s1
InChIKeyVOHXHNOYYBUXFR-RBUKOAKNSA-N
MW464.87 g/mol
LogP1.12
Rot. Bonds6

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

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 127030662) has the molecular formula C21H17ClN8O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID127030662
Molecular FormulaC21H17ClN8O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESN#Cc1cccc([C@@H](O)C(=O)N2N=CC[C@H]2C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1
InChIInChI=1S/C21H17ClN8O3/c22-16-4-5-17(29-12-25-27-28-29)15(9-16)11-24-20(32)18-6-7-26-30(18)21(33)19(31)14-3-1-2-13(8-14)10-23/h1-5,7-9,12,18-19,31H,6,11H2,(H,24,32)/t18-,19+/m0/s1
InChIKeyVOHXHNOYYBUXFR-RBUKOAKNSA-N
XLogP1.12
TPSA149.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide (CID 127030662) is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide is N#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-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is VOHXHNOYYBUXFR-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H17ClN8O3/c22-16-4-5-17(29-12-25-27-28-29)15(9-16)11-24-20(32)18-6-7-26-30(18)21(33)19(31)14-3-1-2-13(8-14)10-23/h1-5,7-9,12,18-19,31H,6,11H2,(H,24,32)/t18-,19+/m0/s1.
What are the key properties of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 464.87 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-cyanophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 127030662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).