4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

C15H14ClFN2O2 — CID 134295968

IUPAC4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c(Cl)c1F
InChIInChI=1S/C15H14ClFN2O2/c1-7-3-6-9(11(16)12(7)17)14(20)10-13(8-4-5-8)18-19(2)15(10)21/h3,6,8,18H,4-5H2,1-2H3
InChIKeyPGJZPZFQKBZGLU-UHFFFAOYSA-N
MW308.74 g/mol
LogP2.92
Rot. Bonds3

About 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 134295968) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID134295968
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c(Cl)c1F
InChIInChI=1S/C15H14ClFN2O2/c1-7-3-6-9(11(16)12(7)17)14(20)10-13(8-4-5-8)18-19(2)15(10)21/h3,6,8,18H,4-5H2,1-2H3
InChIKeyPGJZPZFQKBZGLU-UHFFFAOYSA-N
XLogP2.92
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 134295968) is 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c(Cl)c1F.
What is the InChIKey of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is PGJZPZFQKBZGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-7-3-6-9(11(16)12(7)17)14(20)10-13(8-4-5-8)18-19(2)15(10)21/h3,6,8,18H,4-5H2,1-2H3.
What are the key properties of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 308.74 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluoro-4-methylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 134295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).