3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one

C30H30N8O2S — CID 144926706

About 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one (PubChem CID 144926706) has the molecular formula C30H30N8O2S and a molecular weight of 566.69 g/mol. Its IUPAC name is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one
• PubChem CID: 144926706
• Molecular Formula: C30H30N8O2S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.22
• IUPAC Name: 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one
• SMILES: C=CCNc1c(C(N)=O)c(N)nn1C.CCc1nc2cccc(C#Cc3nc(C)cs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C22H17N3OS.C8H13N5O/c1-3-19-24-18-11-7-8-16(12-13-20-23-15(2)14-27-20)21(18)22(26)25(19)17-9-5-4-6-10-17;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4-11,14H,3H2,1-2H3;3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14)
• InChIKey: ROSARMLTAWKTSM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one?

The IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one (CID 144926706) is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one.

What is the SMILES notation for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one?

The canonical SMILES for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one is C=CCNc1c(C(N)=O)c(N)nn1C.CCc1nc2cccc(C#Cc3nc(C)cs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one?

The InChIKey is ROSARMLTAWKTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS.C8H13N5O/c1-3-19-24-18-11-7-8-16(12-13-20-23-15(2)14-27-20)21(18)22(26)25(19)17-9-5-4-6-10-17;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h4-11,14H,3H2,1-2H3;3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14).

What are the key properties of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one?

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one has a molecular weight of 566.69 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 144926706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).