4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C17H15ClF3N3O3 — CID 134301261

IUPAC4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(N2CCCC2=O)c1Cl
InChIInChI=1S/C17H15ClF3N3O3/c1-8-12(16(27)23(2)22-8)15(26)9-5-6-10(17(19,20)21)14(13(9)18)24-7-3-4-11(24)25/h5-6,22H,3-4,7H2,1-2H3
InChIKeyOUQHYDMEPCVNOJ-UHFFFAOYSA-N
MW401.77 g/mol
LogP3.05
Rot. Bonds3

About 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 134301261) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID134301261
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Name4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(N2CCCC2=O)c1Cl
InChIInChI=1S/C17H15ClF3N3O3/c1-8-12(16(27)23(2)22-8)15(26)9-5-6-10(17(19,20)21)14(13(9)18)24-7-3-4-11(24)25/h5-6,22H,3-4,7H2,1-2H3
InChIKeyOUQHYDMEPCVNOJ-UHFFFAOYSA-N
XLogP3.05
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 134295985
5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 59862094
1-[2-chloro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609152
2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one
CID 13019208
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 23282348
2,5-dimethyl-4-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)-1H-pyrazol-3-one
CID 54182432
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
5-(2-oxopyrrolidin-1-yl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 141269495
[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate
CID 134301326
1-[2-[2,5-dideuterio-4-[2-(2-oxopyrrolidin-1-yl)phenyl]-3,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenyl]pyrrolidin-2-one
CID 176589252
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
CID 177064553

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 134301261) is 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(C(F)(F)F)c(N2CCCC2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is OUQHYDMEPCVNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-8-12(16(27)23(2)22-8)15(26)9-5-6-10(17(19,20)21)14(13(9)18)24-7-3-4-11(24)25/h5-6,22H,3-4,7H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 401.77 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 134301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).