2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile

C15H13ClFN3O — CID 102810601

IUPAC2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCCc1nn(C)cc1C(=O)C(C#N)c1cccc(Cl)c1F
InChIInChI=1S/C15H13ClFN3O/c1-3-13-11(8-20(2)19-13)15(21)10(7-18)9-5-4-6-12(16)14(9)17/h4-6,8,10H,3H2,1-2H3
InChIKeyLZXHSTUAFIXRHH-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.27
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile

2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile (PubChem CID 102810601) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
PubChem CID102810601
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCCc1nn(C)cc1C(=O)C(C#N)c1cccc(Cl)c1F
InChIInChI=1S/C15H13ClFN3O/c1-3-13-11(8-20(2)19-13)15(21)10(7-18)9-5-4-6-12(16)14(9)17/h4-6,8,10H,3H2,1-2H3
InChIKeyLZXHSTUAFIXRHH-UHFFFAOYSA-N
XLogP3.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
3-(1,3-dimethylpyrazol-4-yl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 102801609
2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
CID 82802441
4-(3-ethyl-1-methylpyrazol-4-yl)-3-methyl-4-oxobutanenitrile
CID 112670301
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
2-(2,4-difluorophenyl)-3-(1,3-dimethylpyrazol-4-yl)-3-oxopropanenitrile
CID 102801635
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile (CID 102810601) is 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile is CCc1nn(C)cc1C(=O)C(C#N)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile?
The InChIKey is LZXHSTUAFIXRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-3-13-11(8-20(2)19-13)15(21)10(7-18)9-5-4-6-12(16)14(9)17/h4-6,8,10H,3H2,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile has a molecular weight of 305.74 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 102810601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).