N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide

C23H26ClN5O2 — CID 170596512

About N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide

N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide (PubChem CID 170596512) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide
• PubChem CID: 170596512
• Molecular Formula: C23H26ClN5O2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.18
• IUPAC Name: N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide
• SMILES: Cn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)N1CCCCC1
• InChI: InChI=1S/C23H26ClN5O2/c1-28-21(26-23(31)29-13-5-2-6-14-29)15-20(27-28)16-9-11-17(12-10-16)25-22(30)18-7-3-4-8-19(18)24/h7-12,15H,2-6,13-14H2,1H3,(H,25,30)(H,26,31)
• InChIKey: OZYVQSZIUQIKAV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide?

The IUPAC name of N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide (CID 170596512) is N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide is Cn1nc(-c2ccc(NC(=O)C3=CCCC=C3Cl)cc2)cc1NC(=O)N1CCCCC1.

What is the InChIKey of N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide?

The InChIKey is OZYVQSZIUQIKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-28-21(26-23(31)29-13-5-2-6-14-29)15-20(27-28)16-9-11-17(12-10-16)25-22(30)18-7-3-4-8-19(18)24/h7-12,15H,2-6,13-14H2,1H3,(H,25,30)(H,26,31).

What are the key properties of N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide?

N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 170596512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).