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

C20H17ClFN7O3 — CID 44537923

IUPAC(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN7O3/c21-14-3-6-16(28-11-24-26-27-28)13(9-14)10-23-19(31)17-7-8-25-29(17)20(32)18(30)12-1-4-15(22)5-2-12/h1-6,8-9,11,17-18,30H,7,10H2,(H,23,31)/t17-,18+/m0/s1
InChIKeyGMKHQRCPNMGCIX-ZWKOTPCHSA-N
MW457.85 g/mol
LogP1.39
Rot. Bonds6

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

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 44537923) has the molecular formula C20H17ClFN7O3 and a molecular weight of 457.85 g/mol. Its IUPAC name is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID44537923
Molecular FormulaC20H17ClFN7O3
Molecular Weight457.85 g/mol
Exact Mass457.11
IUPAC Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN7O3/c21-14-3-6-16(28-11-24-26-27-28)13(9-14)10-23-19(31)17-7-8-25-29(17)20(32)18(30)12-1-4-15(22)5-2-12/h1-6,8-9,11,17-18,30H,7,10H2,(H,23,31)/t17-,18+/m0/s1
InChIKeyGMKHQRCPNMGCIX-ZWKOTPCHSA-N
XLogP1.39
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 51.39
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-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide (CID 44537923) is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is GMKHQRCPNMGCIX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H17ClFN7O3/c21-14-3-6-16(28-11-24-26-27-28)13(9-14)10-23-19(31)17-7-8-25-29(17)20(32)18(30)12-1-4-15(22)5-2-12/h1-6,8-9,11,17-18,30H,7,10H2,(H,23,31)/t17-,18+/m0/s1.
What are the key properties of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide?
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 457.85 g/mol, XLogP of 1.39, 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-(4-fluorophenyl)-2-hydroxyacetyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 44537923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).