1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid

C11H7F3N2O2 — CID 167964096

IUPAC1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H7F3N2O2/c1-16-10(6(4-15-16)11(17)18)5-2-7(12)9(14)8(13)3-5/h2-4H,1H3,(H,17,18)
InChIKeyDXXQRTXATFLSMX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.20
Rot. Bonds2

About 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid

1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid (PubChem CID 167964096) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
PubChem CID167964096
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H7F3N2O2/c1-16-10(6(4-15-16)11(17)18)5-2-7(12)9(14)8(13)3-5/h2-4H,1H3,(H,17,18)
InChIKeyDXXQRTXATFLSMX-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-difluorophenyl)-1-methylpyrazole-4-carboxylic acid
CID 154381214
5-(furan-3-yl)-1-methylpyrazole-4-carboxylic acid
CID 130711914
1-methyl-5-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82294230
1-methyl-5-(2-methylpyrazol-3-yl)pyrazole-4-carboxylic acid
CID 130678199
1-methyl-5-(1-methylimidazol-4-yl)pyrazole-4-carboxylic acid
CID 127019917
5-(6-fluoro-1-methylindol-2-yl)-1-methylpyrazole-4-carboxylic acid
CID 115109340
1-methyl-5-(3-methyl-1,2-thiazol-5-yl)pyrazole-4-carboxylic acid
CID 131070981
2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 63961568
1-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]ethanone
CID 105472133
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid
CID 117375453
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117380458

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid (CID 167964096) is 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
The InChIKey is DXXQRTXATFLSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c1-16-10(6(4-15-16)11(17)18)5-2-7(12)9(14)8(13)3-5/h2-4H,1H3,(H,17,18).
What are the key properties of 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid?
1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3,4,5-trifluorophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 167964096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).