(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone

C16H18ClN3O3S — CID 7424627

IUPAC(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)n1
InChIInChI=1S/C16H18ClN3O3S/c1-11-9-12(2)20(18-11)16(21)13-5-6-14(17)15(10-13)24(22,23)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyFUAPYBSJJXENNQ-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.63
Rot. Bonds3

About (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone

(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 7424627) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID7424627
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)n1
InChIInChI=1S/C16H18ClN3O3S/c1-11-9-12(2)20(18-11)16(21)13-5-6-14(17)15(10-13)24(22,23)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyFUAPYBSJJXENNQ-UHFFFAOYSA-N
XLogP2.63
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethylpyrazol-1-yl)-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 974222
[4-(azepan-1-ylsulfonyl)phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 1287255
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
4-chloro-N-ethyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 134057878
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 112802201
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
4-chloro-N-(3,5-dimethylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2710139
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
4-chloro-N-(3,5-dimethylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2683305
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469270

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 7424627) is (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)n1.
What is the InChIKey of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is FUAPYBSJJXENNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-11-9-12(2)20(18-11)16(21)13-5-6-14(17)15(10-13)24(22,23)19-7-3-4-8-19/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone?
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 367.86 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 7424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).