2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid

C12H12F4N2O3 — CID 71186925

IUPAC2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)F)c2c1C(F)(F)CCC2=O
InChIInChI=1S/C12H12F4N2O3/c1-2-5(11(20)21)18-9-7(8(17-18)10(13)14)6(19)3-4-12(9,15)16/h5,10H,2-4H2,1H3,(H,20,21)
InChIKeyIXYOPMJOGYTPSQ-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.92
Rot. Bonds4

About 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid

2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid (PubChem CID 71186925) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid
PubChem CID71186925
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(C(F)F)c2c1C(F)(F)CCC2=O
InChIInChI=1S/C12H12F4N2O3/c1-2-5(11(20)21)18-9-7(8(17-18)10(13)14)6(19)3-4-12(9,15)16/h5,10H,2-4H2,1H3,(H,20,21)
InChIKeyIXYOPMJOGYTPSQ-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid?
The IUPAC name of 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid (CID 71186925) is 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(C(F)F)c2c1C(F)(F)CCC2=O.
What is the InChIKey of 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid?
The InChIKey is IXYOPMJOGYTPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-2-5(11(20)21)18-9-7(8(17-18)10(13)14)6(19)3-4-12(9,15)16/h5,10H,2-4H2,1H3,(H,20,21).
What are the key properties of 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid?
2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid has a molecular weight of 308.23 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]butanoic acid is sourced from PubChem (CID 71186925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).