2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid

C8H8F4N2O2 — CID 17024830

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C8H8F4N2O2/c1-3(8(15)16)14-5(7(11)12)2-4(13-14)6(9)10/h2-3,6-7H,1H3,(H,15,16)
InChIKeyNELRRJQUCQJLEC-UHFFFAOYSA-N
MW240.16 g/mol
LogP2.40
Rot. Bonds4

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 17024830) has the molecular formula C8H8F4N2O2 and a molecular weight of 240.16 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID17024830
Molecular FormulaC8H8F4N2O2
Molecular Weight240.16 g/mol
Exact Mass240.05
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C8H8F4N2O2/c1-3(8(15)16)14-5(7(11)12)2-4(13-14)6(9)10/h2-3,6-7H,1H3,(H,15,16)
InChIKeyNELRRJQUCQJLEC-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid (CID 17024830) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is NELRRJQUCQJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O2/c1-3(8(15)16)14-5(7(11)12)2-4(13-14)6(9)10/h2-3,6-7H,1H3,(H,15,16).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 240.16 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 17024830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).