2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid

C13H11F3N2O2 — CID 82527752

IUPAC2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESCc1ccc(-n2ncc(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-2-4-10(5-3-8)18-12(13(14,15)16)9(7-17-18)6-11(19)20/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyBAGSAGVYCTYTQB-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.83
Rot. Bonds3

About 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid

2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid (PubChem CID 82527752) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
PubChem CID82527752
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESCc1ccc(-n2ncc(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O2/c1-8-2-4-10(5-3-8)18-12(13(14,15)16)9(7-17-18)6-11(19)20/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyBAGSAGVYCTYTQB-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-fluoro-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 115040037
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442458
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441057
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
4-ethyl-1-(4-ethynylphenyl)-5-(trifluoromethyl)pyrazole
CID 153436157
N-(4-methoxybutan-2-yl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 71685118
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid (CID 82527752) is 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid is Cc1ccc(-n2ncc(CC(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The InChIKey is BAGSAGVYCTYTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-2-4-10(5-3-8)18-12(13(14,15)16)9(7-17-18)6-11(19)20/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid has a molecular weight of 284.24 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 82527752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).