2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid

C8H10F2N2O2 — CID 155937641

IUPAC2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(C)nc1C(F)F
InChIInChI=1S/C8H10F2N2O2/c1-4(8(13)14)5-3-12(2)11-6(5)7(9)10/h3-4,7H,1-2H3,(H,13,14)
InChIKeyMRILFWNOJDZIGS-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.55
Rot. Bonds3

About 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid

2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid (PubChem CID 155937641) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid
PubChem CID155937641
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(C)nc1C(F)F
InChIInChI=1S/C8H10F2N2O2/c1-4(8(13)14)5-3-12(2)11-6(5)7(9)10/h3-4,7H,1-2H3,(H,13,14)
InChIKeyMRILFWNOJDZIGS-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid (CID 155937641) is 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid is CC(C(=O)O)c1cn(C)nc1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid?
The InChIKey is MRILFWNOJDZIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-4(8(13)14)5-3-12(2)11-6(5)7(9)10/h3-4,7H,1-2H3,(H,13,14).
What are the key properties of 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid?
2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid has a molecular weight of 204.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 155937641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).