5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline

C25H25ClN4 — CID 3900602

About 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline (PubChem CID 3900602) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline
• PubChem CID: 3900602
• Molecular Formula: C25H25ClN4
• Molecular Weight: 416.96 g/mol
• Exact Mass: 416.18
• IUPAC Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline
• SMILES: Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1cc(C)n(-c3ccc(Cl)cc3)c1C)N2
• InChI: InChI=1S/C25H25ClN4/c1-14-10-15(2)24-22(11-14)23-12-16(3)28-30(23)25(27-24)21-13-17(4)29(18(21)5)20-8-6-19(26)7-9-20/h6-13,25,27H,1-5H3
• InChIKey: YXWHNSOTCQYASM-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 34.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.96
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline?

The IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline (CID 3900602) is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline.

What is the SMILES notation for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline?

The canonical SMILES for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline is Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1cc(C)n(-c3ccc(Cl)cc3)c1C)N2.

What is the InChIKey of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline?

The InChIKey is YXWHNSOTCQYASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-14-10-15(2)24-22(11-14)23-12-16(3)28-30(23)25(27-24)21-13-17(4)29(18(21)5)20-8-6-19(26)7-9-20/h6-13,25,27H,1-5H3.

What are the key properties of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline?

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline has a molecular weight of 416.96 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazoline is sourced from PubChem (CID 3900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).