3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid

C13H13FN2O4 — CID 117449674

IUPAC3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(CF)c1OC
InChIInChI=1S/C13H13FN2O4/c1-19-11-4-7(3-8(6-14)12(11)20-2)9-5-10(13(17)18)16-15-9/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAWMSHTASYVIEBX-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.26
Rot. Bonds5

About 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid

3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117449674) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117449674
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(CF)c1OC
InChIInChI=1S/C13H13FN2O4/c1-19-11-4-7(3-8(6-14)12(11)20-2)9-5-10(13(17)18)16-15-9/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAWMSHTASYVIEBX-UHFFFAOYSA-N
XLogP2.26
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442030
3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117474676
3-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449673
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(4-methoxy-1-methylindol-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117430716
3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117499988
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117425059

Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid (CID 117449674) is 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)[nH]n2)cc(CF)c1OC.
What is the InChIKey of 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is AWMSHTASYVIEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-19-11-4-7(3-8(6-14)12(11)20-2)9-5-10(13(17)18)16-15-9/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117449674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).