1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide

C29H27N5O — CID 6906141

About 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide

1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide (PubChem CID 6906141) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide
• PubChem CID: 6906141
• Molecular Formula: C29H27N5O
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.22
• IUPAC Name: 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide
• SMILES: CN1/C(=C\C=N\NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C29H27N5O/c1-29(2)24-16-10-11-17-25(24)33(3)26(29)18-19-30-31-28(35)23-20-34(22-14-8-5-9-15-22)32-27(23)21-12-6-4-7-13-21/h4-20H,1-3H3,(H,31,35)/b26-18-,30-19+
• InChIKey: ZAECHMXFBNWFJU-QILYSCSISA-N
• XLogP: 5.57
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide?

The IUPAC name of 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide (CID 6906141) is 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide?

The canonical SMILES for 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide is CN1/C(=C\C=N\NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide?

The InChIKey is ZAECHMXFBNWFJU-QILYSCSISA-N. The full InChI is InChI=1S/C29H27N5O/c1-29(2)24-16-10-11-17-25(24)33(3)26(29)18-19-30-31-28(35)23-20-34(22-14-8-5-9-15-22)32-27(23)21-12-6-4-7-13-21/h4-20H,1-3H3,(H,31,35)/b26-18-,30-19+.

What are the key properties of 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide?

1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 6906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).