2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid

C6H6F2N2O2 — CID 121256130

IUPAC2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(C(F)F)c1
InChIInChI=1S/C6H6F2N2O2/c7-6(8)10-3-4(2-9-10)1-5(11)12/h2-3,6H,1H2,(H,11,12)
InChIKeyABWBJWXXQIWPQG-UHFFFAOYSA-N
MW176.12 g/mol
LogP0.91
Rot. Bonds3

About 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid

2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid (PubChem CID 121256130) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid
PubChem CID121256130
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1cnn(C(F)F)c1
InChIInChI=1S/C6H6F2N2O2/c7-6(8)10-3-4(2-9-10)1-5(11)12/h2-3,6H,1H2,(H,11,12)
InChIKeyABWBJWXXQIWPQG-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid (CID 121256130) is 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid is O=C(O)Cc1cnn(C(F)F)c1.
What is the InChIKey of 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid?
The InChIKey is ABWBJWXXQIWPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c7-6(8)10-3-4(2-9-10)1-5(11)12/h2-3,6H,1H2,(H,11,12).
What are the key properties of 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid?
2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid has a molecular weight of 176.12 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 121256130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).