N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide

C26H22ClN5O2 — CID 39679425

About N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide

N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide (PubChem CID 39679425) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
• PubChem CID: 39679425
• Molecular Formula: C26H22ClN5O2
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.15
• IUPAC Name: N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(NC(=O)c2cccnc2)c1
• InChI: InChI=1S/C26H22ClN5O2/c1-18-23(25(27)32(31-18)17-19-7-3-2-4-8-19)12-13-24(33)29-21-10-5-11-22(15-21)30-26(34)20-9-6-14-28-16-20/h2-16H,17H2,1H3,(H,29,33)(H,30,34)/b13-12+
• InChIKey: AYQUERAMMNCXGX-OUKQBFOZSA-N
• XLogP: 5.19
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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 N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide (CID 39679425) is N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1cccc(NC(=O)c2cccnc2)c1.

What is the InChIKey of N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide?

The InChIKey is AYQUERAMMNCXGX-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c1-18-23(25(27)32(31-18)17-19-7-3-2-4-8-19)12-13-24(33)29-21-10-5-11-22(15-21)30-26(34)20-9-6-14-28-16-20/h2-16H,17H2,1H3,(H,29,33)(H,30,34)/b13-12+.

What are the key properties of N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide?

N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 39679425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).