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

C20H18ClN7O3 — CID 58017500

IUPAC(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C20H18ClN7O3/c21-15-6-7-16(27-12-23-25-26-27)14(10-15)11-22-19(30)17-8-9-24-28(17)20(31)18(29)13-4-2-1-3-5-13/h1-7,9-10,12,17-18,29H,8,11H2,(H,22,30)/t17-,18+/m0/s1
InChIKeyGWVQLZBMUDQUPM-ZWKOTPCHSA-N
MW439.86 g/mol
LogP1.25
Rot. Bonds6

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

(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 58017500) has the molecular formula C20H18ClN7O3 and a molecular weight of 439.86 g/mol. Its IUPAC name is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID58017500
Molecular FormulaC20H18ClN7O3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C20H18ClN7O3/c21-15-6-7-16(27-12-23-25-26-27)14(10-15)11-22-19(30)17-8-9-24-28(17)20(31)18(29)13-4-2-1-3-5-13/h1-7,9-10,12,17-18,29H,8,11H2,(H,22,30)/t17-,18+/m0/s1
InChIKeyGWVQLZBMUDQUPM-ZWKOTPCHSA-N
XLogP1.25
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 51.25
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-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide (CID 58017500) is (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-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-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide is O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccccc1.
What is the InChIKey of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is GWVQLZBMUDQUPM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H18ClN7O3/c21-15-6-7-16(27-12-23-25-26-27)14(10-15)11-22-19(30)17-8-9-24-28(17)20(31)18(29)13-4-2-1-3-5-13/h1-7,9-10,12,17-18,29H,8,11H2,(H,22,30)/t17-,18+/m0/s1.
What are the key properties of (3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide?
(3S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[(2R)-2-hydroxy-2-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 439.86 g/mol, XLogP of 1.25, 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-phenylacetyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 58017500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).