5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one

C7H8F2N2O — CID 67471037

IUPAC5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one
SMILESC=CCc1c(C(F)F)[nH][nH]c1=O
InChIInChI=1S/C7H8F2N2O/c1-2-3-4-5(6(8)9)10-11-7(4)12/h2,6H,1,3H2,(H2,10,11,12)
InChIKeyIOQHPCOSSOOHPR-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.37
Rot. Bonds3

About 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one

5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one (PubChem CID 67471037) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one
PubChem CID67471037
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one
SMILESC=CCc1c(C(F)F)[nH][nH]c1=O
InChIInChI=1S/C7H8F2N2O/c1-2-3-4-5(6(8)9)10-11-7(4)12/h2,6H,1,3H2,(H2,10,11,12)
InChIKeyIOQHPCOSSOOHPR-UHFFFAOYSA-N
XLogP1.37
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one (CID 67471037) is 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one is C=CCc1c(C(F)F)[nH][nH]c1=O.
What is the InChIKey of 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one?
The InChIKey is IOQHPCOSSOOHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-2-3-4-5(6(8)9)10-11-7(4)12/h2,6H,1,3H2,(H2,10,11,12).
What are the key properties of 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one?
5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one has a molecular weight of 174.15 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-prop-2-enyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 67471037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).