N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

C15H19N3O2S — CID 110205470

IUPACN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H19N3O2S/c1-21-8-7-12(10-19)16-15(20)14-9-13(17-18-14)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8,10H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyAEZNRHBEZYKOBN-LBPRGKRZSA-N
MW305.40 g/mol
LogP1.92
Rot. Bonds7

About N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 110205470) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID110205470
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H19N3O2S/c1-21-8-7-12(10-19)16-15(20)14-9-13(17-18-14)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8,10H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1
InChIKeyAEZNRHBEZYKOBN-LBPRGKRZSA-N
XLogP1.92
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxybutan-2-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43418024
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 91822959
3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
CID 124843377
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 99871339
N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205416
N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24541020
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 91823512
N-(5-hydroxy-4-methylpentyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 103862071
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 104964742
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 110205470) is N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is CSCC[C@@H](CO)NC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is AEZNRHBEZYKOBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-21-8-7-12(10-19)16-15(20)14-9-13(17-18-14)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8,10H2,1H3,(H,16,20)(H,17,18)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 110205470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).