3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile

C34H24F2N10O5 — CID 164947614

About 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile

3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 164947614) has the molecular formula C34H24F2N10O5 and a molecular weight of 690.63 g/mol. Its IUPAC name is 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
• PubChem CID: 164947614
• Molecular Formula: C34H24F2N10O5
• Molecular Weight: 690.63 g/mol
• Exact Mass: 690.19
• IUPAC Name: 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
• SMILES: Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)cc1C#N.Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N
• InChI: InChI=1S/C18H14FN5O3.C16H10FN5O2/c1-23-12(10-20)9-14(22-23)17(25)16-4-5-21-24(16)15-3-2-11(19)8-13(15)18-26-6-7-27-18;1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23/h2-5,8-9,18H,6-7H2,1H3;2-7,9H,1H3
• InChIKey: ACCZMGTXGOVIES-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 188.53 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?

The IUPAC name of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile (CID 164947614) is 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile.

What is the SMILES notation for 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?

The canonical SMILES for 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)cc1C#N.Cn1nc(C(=O)c2ccnn2-c2ccc(F)cc2C=O)cc1C#N.

What is the InChIKey of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?

The InChIKey is ACCZMGTXGOVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3.C16H10FN5O2/c1-23-12(10-20)9-14(22-23)17(25)16-4-5-21-24(16)15-3-2-11(19)8-13(15)18-26-6-7-27-18;1-21-12(8-18)7-13(20-21)16(24)15-4-5-19-22(15)14-3-2-11(17)6-10(14)9-23/h2-5,8-9,18H,6-7H2,1H3;2-7,9H,1H3.

What are the key properties of 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile?

3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 690.63 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 164947614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).