(Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

C31H30N4O2 — CID 34310466

About (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 34310466) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• PubChem CID: 34310466
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1C
• InChI: InChI=1S/C31H30N4O2/c1-4-17-37-29-16-15-25(18-22(29)2)30-27(21-35(34-30)28-13-9-6-10-14-28)19-26(20-32)31(36)33-23(3)24-11-7-5-8-12-24/h5-16,18-19,21,23H,4,17H2,1-3H3,(H,33,36)/b26-19-/t23-/m1/s1
• InChIKey: SBFQQMZOTFKDDI-UEKTYDJUSA-N
• XLogP: 6.42
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 34310466) is (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1C.

What is the InChIKey of (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

The InChIKey is SBFQQMZOTFKDDI-UEKTYDJUSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-4-17-37-29-16-15-25(18-22(29)2)30-27(21-35(34-30)28-13-9-6-10-14-28)19-26(20-32)31(36)33-23(3)24-11-7-5-8-12-24/h5-16,18-19,21,23H,4,17H2,1-3H3,(H,33,36)/b26-19-/t23-/m1/s1.

What are the key properties of (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide?

(Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 490.61 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 34310466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).