4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

C13H12ClFN2O2 — CID 134295966

IUPAC4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(Cl)c1F
InChIInChI=1S/C13H12ClFN2O2/c1-6-4-5-8(10(14)11(6)15)12(18)9-7(2)16-17(3)13(9)19/h4-5,16H,1-3H3
InChIKeyFIGHZDGCYDMQAH-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.35
Rot. Bonds2

About 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 134295966) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID134295966
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(Cl)c1F
InChIInChI=1S/C13H12ClFN2O2/c1-6-4-5-8(10(14)11(6)15)12(18)9-7(2)16-17(3)13(9)19/h4-5,16H,1-3H3
InChIKeyFIGHZDGCYDMQAH-UHFFFAOYSA-N
XLogP2.35
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.35
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)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 134295966) is 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(Cl)c1F.
What is the InChIKey of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is FIGHZDGCYDMQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-6-4-5-8(10(14)11(6)15)12(18)9-7(2)16-17(3)13(9)19/h4-5,16H,1-3H3.
What are the key properties of 4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(2-chloro-3-fluoro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 282.70 g/mol, XLogP of 2.35, 2 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)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 134295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).