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

C23H18F3N5O3 — CID 136615535

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

N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide (PubChem CID 136615535) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 136615535
• Molecular Formula: C23H18F3N5O3
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.14
• IUPAC Name: N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H18F3N5O3/c24-23(25,26)15-8-3-1-6-13(15)20(32)28-19-12-17(18-10-5-11-34-18)30-31(19)22-27-16-9-4-2-7-14(16)21(33)29-22/h1,3,5-6,8,10-12H,2,4,7,9H2,(H,28,32)(H,27,29,33)
• InChIKey: LBWWNKZMXPVDQS-UHFFFAOYSA-N
• XLogP: 4.37
• 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	469.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide (CID 136615535) is N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccccc1C(F)(F)F.

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

The InChIKey is LBWWNKZMXPVDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c24-23(25,26)15-8-3-1-6-13(15)20(32)28-19-12-17(18-10-5-11-34-18)30-31(19)22-27-16-9-4-2-7-14(16)21(33)29-22/h1,3,5-6,8,10-12H,2,4,7,9H2,(H,28,32)(H,27,29,33).

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

N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 469.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 136615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).