4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

C15H11ClF4N2O2 — CID 134279074

IUPAC4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(C(F)(F)F)c(F)c2Cl)c1=O
InChIInChI=1S/C15H11ClF4N2O2/c1-22-14(24)9(12(21-22)6-2-3-6)13(23)7-4-5-8(15(18,19)20)11(17)10(7)16/h4-6,21H,2-3H2,1H3
InChIKeyUUJMKTBDFORBHK-UHFFFAOYSA-N
MW362.71 g/mol
LogP3.63
Rot. Bonds3

About 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 134279074) has the molecular formula C15H11ClF4N2O2 and a molecular weight of 362.71 g/mol. Its IUPAC name is 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID134279074
Molecular FormulaC15H11ClF4N2O2
Molecular Weight362.71 g/mol
Exact Mass362.04
IUPAC Name4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C2CC2)c(C(=O)c2ccc(C(F)(F)F)c(F)c2Cl)c1=O
InChIInChI=1S/C15H11ClF4N2O2/c1-22-14(24)9(12(21-22)6-2-3-6)13(23)7-4-5-8(15(18,19)20)11(17)10(7)16/h4-6,21H,2-3H2,1H3
InChIKeyUUJMKTBDFORBHK-UHFFFAOYSA-N
XLogP3.63
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.71
LogP ≤ 53.63
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-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 134279074) is 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C2CC2)c(C(=O)c2ccc(C(F)(F)F)c(F)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is UUJMKTBDFORBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2O2/c1-22-14(24)9(12(21-22)6-2-3-6)13(23)7-4-5-8(15(18,19)20)11(17)10(7)16/h4-6,21H,2-3H2,1H3.
What are the key properties of 4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-fluoro-4-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 362.71 g/mol, XLogP of 3.63, 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-(trifluoromethyl)benzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 134279074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).