1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid

C13H11F3N2O2 — CID 117457489

IUPAC1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccccc1CC(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-18-11(6-10(17-18)12(19)20)9-5-3-2-4-8(9)7-13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyAUDPPGGMZQOUSK-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.89
Rot. Bonds3

About 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid

1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 117457489) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID117457489
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccccc1CC(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c1-18-11(6-10(17-18)12(19)20)9-5-3-2-4-8(9)7-13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyAUDPPGGMZQOUSK-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
5-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117449714
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
1-methyl-5-[2-[methyl(methylsulfonyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 117494123
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117373140
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416117
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117480723
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid (CID 117457489) is 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccccc1CC(F)(F)F.
What is the InChIKey of 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is AUDPPGGMZQOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-18-11(6-10(17-18)12(19)20)9-5-3-2-4-8(9)7-13(14,15)16/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid?
1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 284.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-(2,2,2-trifluoroethyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 117457489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).