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

C26H27N5O3 — CID 136615494

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

4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide (PubChem CID 136615494) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide
• PubChem CID: 136615494
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc3c(c(=O)[nH]2)CCCC3)cc1
• InChI: InChI=1S/C26H27N5O3/c1-26(2,3)17-12-10-16(11-13-17)23(32)28-22-15-20(21-9-6-14-34-21)30-31(22)25-27-19-8-5-4-7-18(19)24(33)29-25/h6,9-15H,4-5,7-8H2,1-3H3,(H,28,32)(H,27,29,33)
• InChIKey: JAXROMZSUIDOEZ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide (CID 136615494) is 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc3c(c(=O)[nH]2)CCCC3)cc1.

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

The InChIKey is JAXROMZSUIDOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-26(2,3)17-12-10-16(11-13-17)23(32)28-22-15-20(21-9-6-14-34-21)30-31(22)25-27-19-8-5-4-7-18(19)24(33)29-25/h6,9-15H,4-5,7-8H2,1-3H3,(H,28,32)(H,27,29,33).

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

4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 136615494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).