5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid

C12H9F3N2O2 — CID 115093049

IUPAC5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccccc2C(F)(F)F)[nH]n1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-2-1-3-7(9)5-8-6-10(11(18)19)17-16-8/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyOOFCHFNQBRWOBY-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.72
Rot. Bonds3

About 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid

5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115093049) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID115093049
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccccc2C(F)(F)F)[nH]n1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-2-1-3-7(9)5-8-6-10(11(18)19)17-16-8/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyOOFCHFNQBRWOBY-UHFFFAOYSA-N
XLogP2.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-bromophenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093063
2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid
CID 115084002
5-[(3-hydroxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 115093007
2-oxo-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
CID 117224657
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 62879966
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroimidazole-4-carboxylic acid
CID 117224658
5-[(2-hydroxyphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 117215961
5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109779
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
5-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 39854407
5-(2-aminoethyl)-1H-pyrazole-3-carboxylic acid
CID 58810628

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (CID 115093049) is 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(Cc2ccccc2C(F)(F)F)[nH]n1.
What is the InChIKey of 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is OOFCHFNQBRWOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-2-1-3-7(9)5-8-6-10(11(18)19)17-16-8/h1-4,6H,5H2,(H,16,17)(H,18,19).
What are the key properties of 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115093049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).