2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile

C15H14ClN3O4S — CID 174247548

IUPAC2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile
SMILESCCn1[nH]cc(C(=O)c2ccc(S(=O)(=O)CC)c(C#N)c2Cl)c1=O
InChIInChI=1S/C15H14ClN3O4S/c1-3-19-15(21)11(8-18-19)14(20)9-5-6-12(24(22,23)4-2)10(7-17)13(9)16/h5-6,8,18H,3-4H2,1-2H3
InChIKeyGVUYOKYEDUTMOD-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.75
Rot. Bonds5

About 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile

2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile (PubChem CID 174247548) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile
PubChem CID174247548
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Name2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile
SMILESCCn1[nH]cc(C(=O)c2ccc(S(=O)(=O)CC)c(C#N)c2Cl)c1=O
InChIInChI=1S/C15H14ClN3O4S/c1-3-19-15(21)11(8-18-19)14(20)9-5-6-12(24(22,23)4-2)10(7-17)13(9)16/h5-6,8,18H,3-4H2,1-2H3
InChIKeyGVUYOKYEDUTMOD-UHFFFAOYSA-N
XLogP1.75
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Ethyl-4-(2-chloro-3-fluoro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 21844164
4-(2-Chloro-3-fluoro-4-methylsulfonylbenzoyl)-1,2-dihydropyrazol-3-one
CID 140995978
4-[2-chloro-4-methylsulfonyl-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzoyl]-2-ethyl-1H-pyrazol-3-one
CID 156131658
4-(2-chloro-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 12941180
4-(2-Chloro-4-methanesulfonylbenzoyl)-1-methyl-5-hydroxypyrazole
CID 13518311
1-Ethyl-4-(2-chloro-4-methanesulfonylbenzoyl)-5-hydroxypyrazole
CID 13933966
4-(2-Chloro-4-methanesulfonyl-3-methylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 14156091
4-(2-chloro-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156107
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109
1-Ethyl-4-(2,3-dichloro-4-methylsulfonylbenzoyl)-5-hydroxypyrazole
CID 14257035
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 14801173
4-(2-Chloro-3-ethylthiomethyl-4-methanesulfonylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 15132906

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile?
The IUPAC name of 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile (CID 174247548) is 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile?
The canonical SMILES for 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile is CCn1[nH]cc(C(=O)c2ccc(S(=O)(=O)CC)c(C#N)c2Cl)c1=O.
What is the InChIKey of 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile?
The InChIKey is GVUYOKYEDUTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c1-3-19-15(21)11(8-18-19)14(20)9-5-6-12(24(22,23)4-2)10(7-17)13(9)16/h5-6,8,18H,3-4H2,1-2H3.
What are the key properties of 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile?
2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile has a molecular weight of 367.81 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-6-ethylsulfonylbenzonitrile is sourced from PubChem (CID 174247548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).