[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C22H25N5O — CID 91887685

IUPAC[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)c4cccnc4)CC3)n[nH]2)cc1C
InChIInChI=1S/C22H25N5O/c1-16-6-7-18(13-17(16)2)20-14-21(25-24-20)26-9-4-10-27(12-11-26)22(28)19-5-3-8-23-15-19/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,24,25)
InChIKeyGVBUPIZYKBJRQY-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.44
Rot. Bonds3

About [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 91887685) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID91887685
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(-c2cc(N3CCCN(C(=O)c4cccnc4)CC3)n[nH]2)cc1C
InChIInChI=1S/C22H25N5O/c1-16-6-7-18(13-17(16)2)20-14-21(25-24-20)26-9-4-10-27(12-11-26)22(28)19-5-3-8-23-15-19/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,24,25)
InChIKeyGVBUPIZYKBJRQY-UHFFFAOYSA-N
XLogP3.44
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 91914495
[4-(2-methylphenyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 70731187
2-(3-chlorophenoxy)-1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]propan-1-one
CID 91887703
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
1-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91887697
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 122334551
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
[4-(5-chloro-2-pyridinyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138809682
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113076863
[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 75527193

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 91887685) is [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is Cc1ccc(-c2cc(N3CCCN(C(=O)c4cccnc4)CC3)n[nH]2)cc1C.
What is the InChIKey of [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is GVBUPIZYKBJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-16-6-7-18(13-17(16)2)20-14-21(25-24-20)26-9-4-10-27(12-11-26)22(28)19-5-3-8-23-15-19/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,24,25).
What are the key properties of [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 375.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 91887685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).