[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone

C17H21ClN4OS — CID 97247160

IUPAC[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone
SMILESCS[C@@H]1CN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C[C@H]1N(C)C
InChIInChI=1S/C17H21ClN4OS/c1-20(2)15-10-21(11-16(15)24-3)17(23)14-7-8-22(19-14)13-6-4-5-12(18)9-13/h4-9,15-16H,10-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyUVZZRJXSFROBHE-HZPDHXFCSA-N
MW364.90 g/mol
LogP2.64
Rot. Bonds4

About [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone

[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone (PubChem CID 97247160) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone
PubChem CID97247160
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone
SMILESCS[C@@H]1CN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C[C@H]1N(C)C
InChIInChI=1S/C17H21ClN4OS/c1-20(2)15-10-21(11-16(15)24-3)17(23)14-7-8-22(19-14)13-6-4-5-12(18)9-13/h4-9,15-16H,10-11H2,1-3H3/t15-,16-/m1/s1
InChIKeyUVZZRJXSFROBHE-HZPDHXFCSA-N
XLogP2.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 120660118
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 95149478
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 120820060
(3R)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 124576615
(2S)-4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120451
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173755
[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110901194
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136
[1-(3-aminophenyl)pyrazol-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 107209960
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 55930139
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55929086
1-(3-chlorophenyl)-N-cyclopropyl-N-(4-methylcyclohexyl)pyrazole-3-carboxamide
CID 55924760

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone (CID 97247160) is [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone is CS[C@@H]1CN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C[C@H]1N(C)C.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone?
The InChIKey is UVZZRJXSFROBHE-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-20(2)15-10-21(11-16(15)24-3)17(23)14-7-8-22(19-14)13-6-4-5-12(18)9-13/h4-9,15-16H,10-11H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone?
[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone has a molecular weight of 364.90 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97247160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).