(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

C29H33N5O2 — CID 31716696

About (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 31716696) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 31716696
• Molecular Formula: C29H33N5O2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.26
• IUPAC Name: (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC(C(=O)N2CCCCCC2)CC1
• InChI: InChI=1S/C29H33N5O2/c35-27(32-19-14-23(15-20-32)29(36)33-17-6-1-2-7-18-33)13-12-25-22-34(26-10-4-3-5-11-26)31-28(25)24-9-8-16-30-21-24/h3-5,8-13,16,21-23H,1-2,6-7,14-15,17-20H2/b13-12+
• InChIKey: MVIRBEGXRDQFRD-OUKQBFOZSA-N
• XLogP: 4.59
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (CID 31716696) is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC(C(=O)N2CCCCCC2)CC1.

What is the InChIKey of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is MVIRBEGXRDQFRD-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H33N5O2/c35-27(32-19-14-23(15-20-32)29(36)33-17-6-1-2-7-18-33)13-12-25-22-34(26-10-4-3-5-11-26)31-28(25)24-9-8-16-30-21-24/h3-5,8-13,16,21-23H,1-2,6-7,14-15,17-20H2/b13-12+.

What are the key properties of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 483.62 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 31716696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).