3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

C12H11FN2O4 — CID 117419215

IUPAC3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)[nH]n2)c1F
InChIInChI=1S/C12H11FN2O4/c1-18-8-3-4-9(19-2)11(13)10(8)6-5-7(12(16)17)15-14-6/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyCTNFVZCFYAOFQP-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.93
Rot. Bonds4

About 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117419215) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117419215
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)[nH]n2)c1F
InChIInChI=1S/C12H11FN2O4/c1-18-8-3-4-9(19-2)11(13)10(8)6-5-7(12(16)17)15-14-6/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyCTNFVZCFYAOFQP-UHFFFAOYSA-N
XLogP1.93
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495839
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136942196
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117458093
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 117419215) is 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1ccc(OC)c(-c2cc(C(=O)O)[nH]n2)c1F.
What is the InChIKey of 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CTNFVZCFYAOFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-18-8-3-4-9(19-2)11(13)10(8)6-5-7(12(16)17)15-14-6/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 266.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117419215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).