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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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).