2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

C15H23BrN4O — CID 95749759

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C15H23BrN4O/c1-4-6-18-7-5-8-19(10-9-18)14(21)11-20-13(3)15(16)12(2)17-20/h4H,1,5-11H2,2-3H3
InChIKeyUTYVWHSPQFJIQS-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.98
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (PubChem CID 95749759) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
PubChem CID95749759
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C15H23BrN4O/c1-4-6-18-7-5-8-19(10-9-18)14(21)11-20-13(3)15(16)12(2)17-20/h4H,1,5-11H2,2-3H3
InChIKeyUTYVWHSPQFJIQS-UHFFFAOYSA-N
XLogP1.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.98
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-pyrrolidin-1-ylethanone
CID 39891679
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749755
2-(5-methylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 91945370
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-piperazin-1-ylethanone
CID 62129908
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 35763347
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 35334673
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 43647185
3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749924

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (CID 95749759) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is C=CCN1CCCN(C(=O)Cn2nc(C)c(Br)c2C)CC1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is UTYVWHSPQFJIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-4-6-18-7-5-8-19(10-9-18)14(21)11-20-13(3)15(16)12(2)17-20/h4H,1,5-11H2,2-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 355.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 95749759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).