[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone

C21H22ClN5O — CID 91904675

About [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 91904675) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
• PubChem CID: 91904675
• Molecular Formula: C21H22ClN5O
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.15
• IUPAC Name: [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
• SMILES: Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cn1
• InChI: InChI=1S/C21H22ClN5O/c1-15-3-4-17(14-23-15)21(28)27-10-2-9-26(11-12-27)20-13-19(24-25-20)16-5-7-18(22)8-6-16/h3-8,13-14H,2,9-12H2,1H3,(H,24,25)
• InChIKey: YVOAVLWFDFHRDZ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?

The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 91904675) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone.

What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?

The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cn1.

What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?

The InChIKey is YVOAVLWFDFHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-15-3-4-17(14-23-15)21(28)27-10-2-9-26(11-12-27)20-13-19(24-25-20)16-5-7-18(22)8-6-16/h3-8,13-14H,2,9-12H2,1H3,(H,24,25).

What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone?

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 395.89 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 91904675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).