N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide

C23H24N6O2 — CID 136636916

About N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide

N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide (PubChem CID 136636916) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide
• PubChem CID: 136636916
• Molecular Formula: C23H24N6O2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.20
• IUPAC Name: N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide
• SMILES: CC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n(-c2nc3c(c(=O)[nH]2)CCCC3)n1
• InChI: InChI=1S/C23H24N6O2/c1-23(2,3)18-12-19(26-20(30)15-8-6-7-14(11-15)13-24)29(28-18)22-25-17-10-5-4-9-16(17)21(31)27-22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,26,30)(H,25,27,31)
• InChIKey: KGDWYBTVEHWHFM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide?

The IUPAC name of N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide (CID 136636916) is N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide is CC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n(-c2nc3c(c(=O)[nH]2)CCCC3)n1.

What is the InChIKey of N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide?

The InChIKey is KGDWYBTVEHWHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-23(2,3)18-12-19(26-20(30)15-8-6-7-14(11-15)13-24)29(28-18)22-25-17-10-5-4-9-16(17)21(31)27-22/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,26,30)(H,25,27,31).

What are the key properties of N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide?

N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide has a molecular weight of 416.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-3-cyanobenzamide is sourced from PubChem (CID 136636916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).