5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C14H13F3N2O2 — CID 81254450

IUPAC5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O2/c1-8(2)12-11(13(20)21)7-18-19(12)10-5-3-9(4-6-10)14(15,16)17/h3-8H,1-2H3,(H,20,21)
InChIKeyMGBQOQFPLNILBN-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.71
Rot. Bonds3

About 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 81254450) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID81254450
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O2/c1-8(2)12-11(13(20)21)7-18-19(12)10-5-3-9(4-6-10)14(15,16)17/h3-8H,1-2H3,(H,20,21)
InChIKeyMGBQOQFPLNILBN-UHFFFAOYSA-N
XLogP3.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 28606324
5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 170167757
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167787588
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167409
(2R)-2-[[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119369745
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
N-(4-acetamidophenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31882537
1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
CID 82361350

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 81254450) is 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CC(C)c1c(C(=O)O)cnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is MGBQOQFPLNILBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)12-11(13(20)21)7-18-19(12)10-5-3-9(4-6-10)14(15,16)17/h3-8H,1-2H3,(H,20,21).
What are the key properties of 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 81254450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).