1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid

C11H7F3N2O3 — CID 136932414

IUPAC1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C11H7F3N2O3/c1-16-7(3-6(15-16)11(18)19)4-2-5(12)8(13)9(14)10(4)17/h2-3,17H,1H3,(H,18,19)
InChIKeyWOSNJQIDGJGSRU-UHFFFAOYSA-N
MW272.18 g/mol
LogP1.91
Rot. Bonds2

About 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid

1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 136932414) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid
PubChem CID136932414
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(F)c(F)c(F)c1O
InChIInChI=1S/C11H7F3N2O3/c1-16-7(3-6(15-16)11(18)19)4-2-5(12)8(13)9(14)10(4)17/h2-3,17H,1H3,(H,18,19)
InChIKeyWOSNJQIDGJGSRU-UHFFFAOYSA-N
XLogP1.91
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid (CID 136932414) is 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(F)c(F)c(F)c1O.
What is the InChIKey of 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is WOSNJQIDGJGSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c1-16-7(3-6(15-16)11(18)19)4-2-5(12)8(13)9(14)10(4)17/h2-3,17H,1H3,(H,18,19).
What are the key properties of 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid?
1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 272.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3,4,5-trifluoro-2-hydroxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 136932414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).