3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide

C31H34N6O2 — CID 134407769

About 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 134407769) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 134407769
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: C/C=C\C(=C/C)C(C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1)c1ccccc1
• InChI: InChI=1S/C31H34N6O2/c1-3-11-23(4-2)27(24-12-7-5-8-13-24)30(39)36-20-17-31(16-19-32,18-21-36)37-22-26(28(33)38)29(35-37)34-25-14-9-6-10-15-25/h3-15,22,27H,16-18,20-21H2,1-2H3,(H2,33,38)(H,34,35)/b11-3-,23-4+
• InChIKey: HBQPZHFOTQZJNR-UHGULHRZSA-N
• XLogP: 5.26
• TPSA: 117.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 134407769) is 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide is C/C=C\C(=C/C)C(C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1)c1ccccc1.

What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is HBQPZHFOTQZJNR-UHGULHRZSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-3-11-23(4-2)27(24-12-7-5-8-13-24)30(39)36-20-17-31(16-19-32,18-21-36)37-22-26(28(33)38)29(35-37)34-25-14-9-6-10-15-25/h3-15,22,27H,16-18,20-21H2,1-2H3,(H2,33,38)(H,34,35)/b11-3-,23-4+.

What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide?

3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134407769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).