N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C29H27N5O3 — CID 134557580

About N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 134557580) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• PubChem CID: 134557580
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)CCCCc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)cc1
• InChI: InChI=1S/C29H27N5O3/c1-2-28(36)31-22-16-12-21(13-17-22)27(35)9-4-3-6-20-10-14-23(15-11-20)32-29(37)26-8-5-7-24(33-26)25-18-19-30-34-25/h2,5,7-8,10-19H,1,3-4,6,9H2,(H,30,34)(H,31,36)(H,32,37)
• InChIKey: QOXFTVYESKNVCI-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 134557580) is N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is C=CC(=O)Nc1ccc(C(=O)CCCCc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)cc1.

What is the InChIKey of N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The InChIKey is QOXFTVYESKNVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-2-28(36)31-22-16-12-21(13-17-22)27(35)9-4-3-6-20-10-14-23(15-11-20)32-29(37)26-8-5-7-24(33-26)25-18-19-30-34-25/h2,5,7-8,10-19H,1,3-4,6,9H2,(H,30,34)(H,31,36)(H,32,37).

What are the key properties of N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134557580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).