3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C29H25N5O3S — CID 3921295

About 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3921295) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 3921295
• Molecular Formula: C29H25N5O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.17
• IUPAC Name: 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: CCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H25N5O3S/c1-3-37-23-15-11-21(12-16-23)34-27(31-28(35)24(17-30)29(34)38)25-18-33(20-7-5-4-6-8-20)32-26(25)19-9-13-22(36-2)14-10-19/h4-16,18,27,38H,3H2,1-2H3,(H,31,35)
• InChIKey: AURGMJKVIWDGDZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The IUPAC name of 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3921295) is 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The canonical SMILES for 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is CCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

The InChIKey is AURGMJKVIWDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c1-3-37-23-15-11-21(12-16-23)34-27(31-28(35)24(17-30)29(34)38)25-18-33(20-7-5-4-6-8-20)32-26(25)19-9-13-22(36-2)14-10-19/h4-16,18,27,38H,3H2,1-2H3,(H,31,35).

What are the key properties of 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?

3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 523.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3921295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).