(Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

C32H31N5O4S — CID 18806666

About (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 18806666) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 18806666
• Molecular Formula: C32H31N5O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.21
• IUPAC Name: (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1
• InChI: InChI=1S/C32H31N5O4S/c1-22-12-14-28(15-13-22)34-32(38)26(18-33)16-27-21-37(29-9-5-4-6-10-29)35-31(27)25-8-7-11-30(17-25)42(39,40)36-19-23(2)41-24(3)20-36/h4-17,21,23-24H,19-20H2,1-3H3,(H,34,38)/b26-16-
• InChIKey: LTTZTYCNLUGICD-QQXSKIMKSA-N
• XLogP: 5.19
• TPSA: 117.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (CID 18806666) is (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1.

What is the InChIKey of (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is LTTZTYCNLUGICD-QQXSKIMKSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-22-12-14-28(15-13-22)34-32(38)26(18-33)16-27-21-37(29-9-5-4-6-10-29)35-31(27)25-8-7-11-30(17-25)42(39,40)36-19-23(2)41-24(3)20-36/h4-17,21,23-24H,19-20H2,1-3H3,(H,34,38)/b26-16-.

What are the key properties of (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 581.70 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18806666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).