2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one

C19H20F2N4O2 — CID 156714730

About 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one

2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 156714730) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 156714730
• Molecular Formula: C19H20F2N4O2
• Molecular Weight: 374.39 g/mol
• Exact Mass: 374.16
• IUPAC Name: 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one
• SMILES: C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1[nH]c(C)cc1=O
• InChI: InChI=1S/C19H20F2N4O2/c1-12(11-24-19(27)7-13(2)23-24)3-4-18(26)25-17(5-6-22-25)14-8-15(20)10-16(21)9-14/h6-10,17,23H,1,3-5,11H2,2H3
• InChIKey: QPBQKRHPJPSWGA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 70.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.39
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one (CID 156714730) is 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one?

The canonical SMILES for 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one is C=C(CCC(=O)N1N=CCC1c1cc(F)cc(F)c1)Cn1[nH]c(C)cc1=O.

What is the InChIKey of 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one?

The InChIKey is QPBQKRHPJPSWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c1-12(11-24-19(27)7-13(2)23-24)3-4-18(26)25-17(5-6-22-25)14-8-15(20)10-16(21)9-14/h6-10,17,23H,1,3-5,11H2,2H3.

What are the key properties of 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one?

2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 374.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-2-methylidene-5-oxopentyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 156714730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).