3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

C6H6F2N2O2 — CID 66583757

IUPAC3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C(F)F)c1C(=O)O
InChIInChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12)
InChIKeyVCVMMDKNWZFRIP-UHFFFAOYSA-N
MW176.12 g/mol
LogP1.35
Rot. Bonds2

About 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 66583757) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID66583757
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C(F)F)c1C(=O)O
InChIInChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12)
InChIKeyVCVMMDKNWZFRIP-UHFFFAOYSA-N
XLogP1.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid (CID 66583757) is 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(C(F)F)c1C(=O)O.
What is the InChIKey of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is VCVMMDKNWZFRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 176.12 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 66583757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).