3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid

C12H8F2N2O4 — CID 117453271

IUPAC3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(C(=O)O)[nH]n2)cc(F)c1F
InChIInChI=1S/C12H8F2N2O4/c1-20-12(19)6-2-5(3-7(13)10(6)14)8-4-9(11(17)18)16-15-8/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeySJERGRWDDAIHAH-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.84
Rot. Bonds3

About 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117453271) has the molecular formula C12H8F2N2O4 and a molecular weight of 282.20 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117453271
Molecular FormulaC12H8F2N2O4
Molecular Weight282.20 g/mol
Exact Mass282.05
IUPAC Name3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(C(=O)O)[nH]n2)cc(F)c1F
InChIInChI=1S/C12H8F2N2O4/c1-20-12(19)6-2-5(3-7(13)10(6)14)8-4-9(11(17)18)16-15-8/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeySJERGRWDDAIHAH-UHFFFAOYSA-N
XLogP1.84
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117486912
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117499988
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
methyl 2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 45030489
3-(3-chloro-5-ethyl-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117425059
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117475787

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117453271) is 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid is COC(=O)c1cc(-c2cc(C(=O)O)[nH]n2)cc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is SJERGRWDDAIHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O4/c1-20-12(19)6-2-5(3-7(13)10(6)14)8-4-9(11(17)18)16-15-8/h2-4H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 282.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117453271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).