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

C13H12ClF3N2O — CID 22769258

IUPAC2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C(F)(F)F)c(C)c2=O)cc1Cl
InChIInChI=1S/C13H12ClF3N2O/c1-7-3-4-9(5-10(7)14)6-19-12(20)8(2)11(18-19)13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyNWRBBGOHOKKFES-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.51
Rot. Bonds2

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

2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 22769258) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID22769258
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C(F)(F)F)c(C)c2=O)cc1Cl
InChIInChI=1S/C13H12ClF3N2O/c1-7-3-4-9(5-10(7)14)6-19-12(20)8(2)11(18-19)13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyNWRBBGOHOKKFES-UHFFFAOYSA-N
XLogP3.51
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-{[(4-chlorobenzyl)amino]methylene}-2-methyl-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1476911
1-[(4-chlorophenyl)methyl]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
CID 66022758
5-(4-chlorophenyl)-4-fluoro-2-methyl-1H-pyrazol-3-one
CID 12859035
3-(2,6-Dichloro-4-trifluoromethylphenyl)-5-hydroxy-1-methylpyrazole
CID 18929410
2-[1-(4-chlorophenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 20361935
5-amino-2-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methyl-1H-pyrazol-3-one
CID 20361937
2-[1-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 20361953
2-[1-(3,4-dichlorophenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 20361978
4,5-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrazol-3-one
CID 20362000
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-5-methyl-1H-pyrazol-3-one
CID 20362006
3-Amino-1-(3-trifluoromethyl-4-chlorobenzyl)-pyrazol-5-one
CID 20367191
5-amino-2-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazol-3-one
CID 20367248

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 22769258) is 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1ccc(Cn2[nH]c(C(F)(F)F)c(C)c2=O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is NWRBBGOHOKKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c1-7-3-4-9(5-10(7)14)6-19-12(20)8(2)11(18-19)13(15,16)17/h3-5,18H,6H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 304.70 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methyl]-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 22769258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).