N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C29H27N5O3S — CID 23737707

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 23737707) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
• PubChem CID: 23737707
• Molecular Formula: C29H27N5O3S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
• SMILES: Cc1ccccc1-n1c(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O
• InChI: InChI=1S/C29H27N5O3S/c1-18-12-8-11-17-24(18)33-27(36)22-15-9-10-16-23(22)30-29(33)38-20(3)26(35)31-25-19(2)32(4)34(28(25)37)21-13-6-5-7-14-21/h5-17,20H,1-4H3,(H,31,35)
• InChIKey: ALPSXKXZARGDSU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 23737707) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is Cc1ccccc1-n1c(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

The InChIKey is ALPSXKXZARGDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c1-18-12-8-11-17-24(18)33-27(36)22-15-9-10-16-23(22)30-29(33)38-20(3)26(35)31-25-19(2)32(4)34(28(25)37)21-13-6-5-7-14-21/h5-17,20H,1-4H3,(H,31,35).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 525.63 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 23737707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).