(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

C30H34N4O2 — CID 55676240

About (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 55676240) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 55676240
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: CC1CCCN(C(=O)C2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)C1
• InChI: InChI=1S/C30H34N4O2/c1-23-9-8-18-33(21-23)30(36)25-16-19-32(20-17-25)28(35)15-14-26-22-34(27-12-6-3-7-13-27)31-29(26)24-10-4-2-5-11-24/h2-7,10-15,22-23,25H,8-9,16-21H2,1H3/b15-14+
• InChIKey: QINMOSBUKACUGX-CCEZHUSRSA-N
• XLogP: 5.05
• TPSA: 58.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one (CID 55676240) is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is CC1CCCN(C(=O)C2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)C1.

What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QINMOSBUKACUGX-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-23-9-8-18-33(21-23)30(36)25-16-19-32(20-17-25)28(35)15-14-26-22-34(27-12-6-3-7-13-27)31-29(26)24-10-4-2-5-11-24/h2-7,10-15,22-23,25H,8-9,16-21H2,1H3/b15-14+.

What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one?

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 482.63 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55676240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).