[2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate

C14H12ClF3N2O2 — CID 22769127

IUPAC[2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(Cc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H12ClF3N2O2/c1-8-3-4-10(6-11(8)15)7-20-12(5-9(2)19-20)22-13(21)14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyRDXZDFHDXSXDAA-UHFFFAOYSA-N
MW332.71 g/mol
LogP3.67
Rot. Bonds3

About [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate

[2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate (PubChem CID 22769127) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
PubChem CID22769127
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name[2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)n(Cc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C14H12ClF3N2O2/c1-8-3-4-10(6-11(8)15)7-20-12(5-9(2)19-20)22-13(21)14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyRDXZDFHDXSXDAA-UHFFFAOYSA-N
XLogP3.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl] 1,3-oxazole-2-carboxylate
CID 22769261
[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl] 2,6-difluoro-3-methylbenzoate
CID 44537804
[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 5-fluoropyridine-2-carboxylate
CID 22769191
methyl 1-[(3-chloro-4-methylphenyl)methyl]-5-(3,4-dimethylphenyl)pyrazole-3-carboxylate
CID 54369353
1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 68745288
1-[(3-chloro-4-methylphenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid;hydrochloride
CID 67566503
1-[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 129255637
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
2-[1-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]piperidin-3-yl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 154887726
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604554
[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate
CID 22769254
1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 143827990

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate (CID 22769127) is [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)n(Cc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is RDXZDFHDXSXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c1-8-3-4-10(6-11(8)15)7-20-12(5-9(2)19-20)22-13(21)14(16,17)18/h3-6H,7H2,1-2H3.
What are the key properties of [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate?
[2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 332.71 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-methylphenyl)methyl]-5-methylpyrazol-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22769127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).