2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate

C15H16F3N3O2 — CID 54592538

IUPAC2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate
SMILESCc1ccc(-n2nc(C)c(NC(=O)OCC(F)(F)F)c2C)cc1
InChIInChI=1S/C15H16F3N3O2/c1-9-4-6-12(7-5-9)21-11(3)13(10(2)20-21)19-14(22)23-8-15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeyQQBQASXVBJEZEH-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.91
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate

2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate (PubChem CID 54592538) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate
PubChem CID54592538
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate
SMILESCc1ccc(-n2nc(C)c(NC(=O)OCC(F)(F)F)c2C)cc1
InChIInChI=1S/C15H16F3N3O2/c1-9-4-6-12(7-5-9)21-11(3)13(10(2)20-21)19-14(22)23-8-15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22)
InChIKeyQQBQASXVBJEZEH-UHFFFAOYSA-N
XLogP3.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 71942657
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-fluorophenyl)acetamide
CID 38199854
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-phenoxyacetamide
CID 42989450
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7847954
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201
trans-[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776608
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40582229
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771092
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-phenylphenyl)acetamide
CID 24659529
4-(4-acetamido-3,5-dimethylpyrazol-1-yl)benzoic acid
CID 50887848
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643791
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7863861

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate (CID 54592538) is 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate is Cc1ccc(-n2nc(C)c(NC(=O)OCC(F)(F)F)c2C)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate?
The InChIKey is QQBQASXVBJEZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-9-4-6-12(7-5-9)21-11(3)13(10(2)20-21)19-14(22)23-8-15(16,17)18/h4-7H,8H2,1-3H3,(H,19,22).
What are the key properties of 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate?
2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate has a molecular weight of 327.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 54592538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).