5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid

C11H8F2N2O2 — CID 71292511

IUPAC5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H8F2N2O2/c1-15-10(5-9(14-15)11(16)17)6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H,16,17)
InChIKeyOPCGNOXDLCPUIQ-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.06
Rot. Bonds2

About 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid

5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 71292511) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID71292511
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H8F2N2O2/c1-15-10(5-9(14-15)11(16)17)6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H,16,17)
InChIKeyOPCGNOXDLCPUIQ-UHFFFAOYSA-N
XLogP2.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid (CID 71292511) is 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is OPCGNOXDLCPUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2/c1-15-10(5-9(14-15)11(16)17)6-2-3-7(12)8(13)4-6/h2-5H,1H3,(H,16,17).
What are the key properties of 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 71292511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).