2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid

C7H8F2N2O2 — CID 154828514

IUPAC2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid
SMILESCn1ncc(CC(=O)O)c1C(F)F
InChIInChI=1S/C7H8F2N2O2/c1-11-6(7(8)9)4(3-10-11)2-5(12)13/h3,7H,2H2,1H3,(H,12,13)
InChIKeyUNRKJGWANFYGMZ-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.98
Rot. Bonds3

About 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid

2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid (PubChem CID 154828514) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid
PubChem CID154828514
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Name2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid
SMILESCn1ncc(CC(=O)O)c1C(F)F
InChIInChI=1S/C7H8F2N2O2/c1-11-6(7(8)9)4(3-10-11)2-5(12)13/h3,7H,2H2,1H3,(H,12,13)
InChIKeyUNRKJGWANFYGMZ-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid (CID 154828514) is 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid is Cn1ncc(CC(=O)O)c1C(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid?
The InChIKey is UNRKJGWANFYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-11-6(7(8)9)4(3-10-11)2-5(12)13/h3,7H,2H2,1H3,(H,12,13).
What are the key properties of 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid?
2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid has a molecular weight of 190.15 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 154828514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).