(Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C31H30N4O2S — CID 18806041

About (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 18806041) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 18806041
• Molecular Formula: C31H30N4O2S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.21
• IUPAC Name: (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C31H30N4O2S/c1-3-5-19-38-29-17-11-23(12-18-29)30-25(22-35(34-30)27-9-7-6-8-10-27)20-24(21-32)31(36)33-26-13-15-28(16-14-26)37-4-2/h6-18,20,22H,3-5,19H2,1-2H3,(H,33,36)/b24-20-
• InChIKey: OWJURPWWKZXHCZ-GFMRDNFCSA-N
• XLogP: 7.38
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 18806041) is (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)Nc2ccc(OCC)cc2)cc1.

What is the InChIKey of (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is OWJURPWWKZXHCZ-GFMRDNFCSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-3-5-19-38-29-17-11-23(12-18-29)30-25(22-35(34-30)27-9-7-6-8-10-27)20-24(21-32)31(36)33-26-13-15-28(16-14-26)37-4-2/h6-18,20,22H,3-5,19H2,1-2H3,(H,33,36)/b24-20-.

What are the key properties of (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

(Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 522.67 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 18806041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).