1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid

C12H10F2N2O3 — CID 105421474

IUPAC1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccccc1OC(F)F
InChIInChI=1S/C12H10F2N2O3/c1-7-6-8(11(17)18)15-16(7)9-4-2-3-5-10(9)19-12(13)14/h2-6,12H,1H3,(H,17,18)
InChIKeyKOWGDIUAXFYDOB-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid

1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 105421474) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID105421474
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1-c1ccccc1OC(F)F
InChIInChI=1S/C12H10F2N2O3/c1-7-6-8(11(17)18)15-16(7)9-4-2-3-5-10(9)19-12(13)14/h2-6,12H,1H3,(H,17,18)
InChIKeyKOWGDIUAXFYDOB-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(difluoromethoxy)phenyl]-[4-(5-methyl-1-phenylpyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55762009
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
1-(2-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361926
1-[2-(difluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 43477022
1-(2-ethoxyphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361782
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(2-fluorophenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 60725596
1-(2-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 46708109
5-methyl-1-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxylic acid
CID 134397282
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid (CID 105421474) is 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1-c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is KOWGDIUAXFYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-7-6-8(11(17)18)15-16(7)9-4-2-3-5-10(9)19-12(13)14/h2-6,12H,1H3,(H,17,18).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid?
1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 105421474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).