2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

C14H22N4O — CID 91945370

IUPAC2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)Cn2nccc2C)CC1
InChIInChI=1S/C14H22N4O/c1-3-7-16-8-4-9-17(11-10-16)14(19)12-18-13(2)5-6-15-18/h3,5-6H,1,4,7-12H2,2H3
InChIKeyHFNDBROAAISLPF-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.91
Rot. Bonds4

About 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (PubChem CID 91945370) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
PubChem CID91945370
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)Cn2nccc2C)CC1
InChIInChI=1S/C14H22N4O/c1-3-7-16-8-4-9-17(11-10-16)14(19)12-18-13(2)5-6-15-18/h3,5-6H,1,4,7-12H2,2H3
InChIKeyHFNDBROAAISLPF-UHFFFAOYSA-N
XLogP0.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749759
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527458
1-[2-(5-methylpyrazol-1-yl)acetyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 72894630
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527457
2-(4-methylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749781
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749924
3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749798
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (CID 91945370) is 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is C=CCN1CCCN(C(=O)Cn2nccc2C)CC1.
What is the InChIKey of 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is HFNDBROAAISLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-3-7-16-8-4-9-17(11-10-16)14(19)12-18-13(2)5-6-15-18/h3,5-6H,1,4,7-12H2,2H3.
What are the key properties of 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 262.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 91945370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).