1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide

C31H35N9O2 — CID 144927025

About 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide

1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide (PubChem CID 144927025) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide.

Molecular Properties

• Compound Name: 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide
• PubChem CID: 144927025
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide
• SMILES: C=CCNc1c(C)c(N)nn1C.CCc1nc2cccc(C#Cc3cncn3C)c2c(=O)n1-c1ccccc1.NC=O
• InChI: InChI=1S/C22H18N4O.C8H14N4.CH3NO/c1-3-20-24-19-11-7-8-16(12-13-18-14-23-15-25(18)2)21(19)22(27)26(20)17-9-5-4-6-10-17;1-4-5-10-8-6(2)7(9)11-12(8)3;2-1-3/h4-11,14-15H,3H2,1-2H3;4,10H,1,5H2,2-3H3,(H2,9,11);1H,(H2,2,3)
• InChIKey: UJACITVQIZNPLS-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 151.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide?

The IUPAC name of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide (CID 144927025) is 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide.

What is the SMILES notation for 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide?

The canonical SMILES for 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide is C=CCNc1c(C)c(N)nn1C.CCc1nc2cccc(C#Cc3cncn3C)c2c(=O)n1-c1ccccc1.NC=O.

What is the InChIKey of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide?

The InChIKey is UJACITVQIZNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O.C8H14N4.CH3NO/c1-3-20-24-19-11-7-8-16(12-13-18-14-23-15-25(18)2)21(19)22(27)26(20)17-9-5-4-6-10-17;1-4-5-10-8-6(2)7(9)11-12(8)3;2-1-3/h4-11,14-15H,3H2,1-2H3;4,10H,1,5H2,2-3H3,(H2,9,11);1H,(H2,2,3).

What are the key properties of 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide?

1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide has a molecular weight of 565.68 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;2-ethyl-5-[2-(3-methylimidazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;formamide is sourced from PubChem (CID 144927025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).