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

C31H23N5O2S — CID 4239023

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

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4239023) has the molecular formula C31H23N5O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• PubChem CID: 4239023
• Molecular Formula: C31H23N5O2S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1
• InChI: InChI=1S/C31H23N5O2S/c1-38-23-16-14-21(15-17-23)28-26(19-35(34-28)22-10-3-2-4-11-22)29-33-30(37)25(18-32)31(39)36(29)27-13-7-9-20-8-5-6-12-24(20)27/h2-17,19,29,39H,1H3,(H,33,37)
• InChIKey: UICZFDLCYHCTHF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 83.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 4239023) is 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)C(C#N)=C(S)N2c2cccc3ccccc23)cc1.

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

The InChIKey is UICZFDLCYHCTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O2S/c1-38-23-16-14-21(15-17-23)28-26(19-35(34-28)22-10-3-2-4-11-22)29-33-30(37)25(18-32)31(39)36(29)27-13-7-9-20-8-5-6-12-24(20)27/h2-17,19,29,39H,1H3,(H,33,37).

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

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 529.63 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4239023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).