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

C12H11FN2O3 — CID 117378384

IUPAC3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1CF
InChIInChI=1S/C12H11FN2O3/c1-18-11-3-2-7(4-8(11)6-13)9-5-10(12(16)17)15-14-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPVGZKODSIUWLIF-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.25
Rot. Bonds4

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

3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117378384) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117378384
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1CF
InChIInChI=1S/C12H11FN2O3/c1-18-11-3-2-7(4-8(11)6-13)9-5-10(12(16)17)15-14-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyPVGZKODSIUWLIF-UHFFFAOYSA-N
XLogP2.25
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
3-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449673
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117465686
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-[3-(difluoromethyl)-4-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 117383202
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834

Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid (CID 117378384) is 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1CF.
What is the InChIKey of 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is PVGZKODSIUWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-18-11-3-2-7(4-8(11)6-13)9-5-10(12(16)17)15-14-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid?
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117378384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).