3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid

C6H6F2N2O3 — CID 58542554

IUPAC3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OC(F)F)cc1C(=O)O
InChIInChI=1S/C6H6F2N2O3/c1-10-3(5(11)12)2-4(9-10)13-6(7)8/h2,6H,1H3,(H,11,12)
InChIKeyUBWQRFNHDZQCBT-UHFFFAOYSA-N
MW192.12 g/mol
LogP0.72
Rot. Bonds3

About 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid

3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid (PubChem CID 58542554) has the molecular formula C6H6F2N2O3 and a molecular weight of 192.12 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid
PubChem CID58542554
Molecular FormulaC6H6F2N2O3
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(OC(F)F)cc1C(=O)O
InChIInChI=1S/C6H6F2N2O3/c1-10-3(5(11)12)2-4(9-10)13-6(7)8/h2,6H,1H3,(H,11,12)
InChIKeyUBWQRFNHDZQCBT-UHFFFAOYSA-N
XLogP0.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid (CID 58542554) is 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid is Cn1nc(OC(F)F)cc1C(=O)O.
What is the InChIKey of 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is UBWQRFNHDZQCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O3/c1-10-3(5(11)12)2-4(9-10)13-6(7)8/h2,6H,1H3,(H,11,12).
What are the key properties of 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid?
3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 192.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58542554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).