(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide

C17H16ClN3OS — CID 46849031

IUPAC(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide
SMILESCNC(=O)[C@@]1(Sc2ccccc2)N=N[C@@H](c2ccccc2)[C@@H]1Cl
InChIInChI=1S/C17H16ClN3OS/c1-19-16(22)17(23-13-10-6-3-7-11-13)15(18)14(20-21-17)12-8-4-2-5-9-12/h2-11,14-15H,1H3,(H,19,22)/t14-,15-,17+/m0/s1
InChIKeyZQFZOVAZTZOCDX-YQQAZPJKSA-N
MW345.86 g/mol
LogP4.04
Rot. Bonds4

About (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide

(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 46849031) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID46849031
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide
SMILESCNC(=O)[C@@]1(Sc2ccccc2)N=N[C@@H](c2ccccc2)[C@@H]1Cl
InChIInChI=1S/C17H16ClN3OS/c1-19-16(22)17(23-13-10-6-3-7-11-13)15(18)14(20-21-17)12-8-4-2-5-9-12/h2-11,14-15H,1H3,(H,19,22)/t14-,15-,17+/m0/s1
InChIKeyZQFZOVAZTZOCDX-YQQAZPJKSA-N
XLogP4.04
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide (CID 46849031) is (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide is CNC(=O)[C@@]1(Sc2ccccc2)N=N[C@@H](c2ccccc2)[C@@H]1Cl.
What is the InChIKey of (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is ZQFZOVAZTZOCDX-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-19-16(22)17(23-13-10-6-3-7-11-13)15(18)14(20-21-17)12-8-4-2-5-9-12/h2-11,14-15H,1H3,(H,19,22)/t14-,15-,17+/m0/s1.
What are the key properties of (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide?
(3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 345.86 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-chloro-N-methyl-3-phenyl-5-phenylsulfanyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 46849031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).