3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

C27H25N5O — CID 70232349

About 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one

3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (PubChem CID 70232349) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
• PubChem CID: 70232349
• Molecular Formula: C27H25N5O
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.21
• IUPAC Name: 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
• SMILES: O=c1c2cc(Cc3ccc(-n4cccn4)nc3)c3ccccc3c2ncn1C1CCCCC1
• InChI: InChI=1S/C27H25N5O/c33-27-24-16-20(15-19-11-12-25(28-17-19)32-14-6-13-30-32)22-9-4-5-10-23(22)26(24)29-18-31(27)21-7-2-1-3-8-21/h4-6,9-14,16-18,21H,1-3,7-8,15H2
• InChIKey: RICZSMWAZOQWEP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

The IUPAC name of 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one (CID 70232349) is 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one.

What is the SMILES notation for 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

The canonical SMILES for 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is O=c1c2cc(Cc3ccc(-n4cccn4)nc3)c3ccccc3c2ncn1C1CCCCC1.

What is the InChIKey of 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

The InChIKey is RICZSMWAZOQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c33-27-24-16-20(15-19-11-12-25(28-17-19)32-14-6-13-30-32)22-9-4-5-10-23(22)26(24)29-18-31(27)21-7-2-1-3-8-21/h4-6,9-14,16-18,21H,1-3,7-8,15H2.

What are the key properties of 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one?

3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one has a molecular weight of 435.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 70232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).