2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid

C6H6F2N2O3 — CID 66023377

IUPAC2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
SMILESO=C(O)Cn1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C6H6F2N2O3/c7-6(8)3-1-4(11)10(9-3)2-5(12)13/h1,6,9H,2H2,(H,12,13)
InChIKeyCHAPVQBKUJWZMJ-UHFFFAOYSA-N
MW192.12 g/mol
LogP0.20
Rot. Bonds3

About 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid

2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid (PubChem CID 66023377) has the molecular formula C6H6F2N2O3 and a molecular weight of 192.12 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
PubChem CID66023377
Molecular FormulaC6H6F2N2O3
Molecular Weight192.12 g/mol
Exact Mass192.03
IUPAC Name2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
SMILESO=C(O)Cn1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C6H6F2N2O3/c7-6(8)3-1-4(11)10(9-3)2-5(12)13/h1,6,9H,2H2,(H,12,13)
InChIKeyCHAPVQBKUJWZMJ-UHFFFAOYSA-N
XLogP0.20
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.12
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid (CID 66023377) is 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid is O=C(O)Cn1[nH]c(C(F)F)cc1=O.
What is the InChIKey of 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
The InChIKey is CHAPVQBKUJWZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O3/c7-6(8)3-1-4(11)10(9-3)2-5(12)13/h1,6,9H,2H2,(H,12,13).
What are the key properties of 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid?
2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid has a molecular weight of 192.12 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid is sourced from PubChem (CID 66023377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).