[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone

C20H24N6O — CID 137338007

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCn1cc(CN2CCCN(C(=O)c3ccccc3-n3cccn3)CC2)cn1
InChIInChI=1S/C20H24N6O/c1-23-15-17(14-22-23)16-24-9-5-10-25(13-12-24)20(27)18-6-2-3-7-19(18)26-11-4-8-21-26/h2-4,6-8,11,14-15H,5,9-10,12-13,16H2,1H3
InChIKeyAFDOBMXNSCNORJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.95
Rot. Bonds4

About [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone

[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 137338007) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID137338007
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESCn1cc(CN2CCCN(C(=O)c3ccccc3-n3cccn3)CC2)cn1
InChIInChI=1S/C20H24N6O/c1-23-15-17(14-22-23)16-24-9-5-10-25(13-12-24)20(27)18-6-2-3-7-19(18)26-11-4-8-21-26/h2-4,6-8,11,14-15H,5,9-10,12-13,16H2,1H3
InChIKeyAFDOBMXNSCNORJ-UHFFFAOYSA-N
XLogP1.95
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137339403
2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 86905517
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905502
1-[4-fluoro-3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 136527734
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 138385015
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 126769377
(5-methyl-1H-imidazol-4-yl)-[4-[(2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134701801

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 137338007) is [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone is Cn1cc(CN2CCCN(C(=O)c3ccccc3-n3cccn3)CC2)cn1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is AFDOBMXNSCNORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-23-15-17(14-22-23)16-24-9-5-10-25(13-12-24)20(27)18-6-2-3-7-19(18)26-11-4-8-21-26/h2-4,6-8,11,14-15H,5,9-10,12-13,16H2,1H3.
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 364.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 137338007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).