1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C14H23BrN4O — CID 56785502

IUPAC1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C14H23BrN4O/c1-4-13(20)18-7-5-6-17(8-9-18)10-19-12(3)14(15)11(2)16-19/h4-10H2,1-3H3
InChIKeyOXXCZEURJVNJJH-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.16
Rot. Bonds3

About 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 56785502) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID56785502
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C14H23BrN4O/c1-4-13(20)18-7-5-6-17(8-9-18)10-19-12(3)14(15)11(2)16-19/h4-10H2,1-3H3
InChIKeyOXXCZEURJVNJJH-UHFFFAOYSA-N
XLogP2.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

1-(Azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 1101549
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
1-[4-[(4-Bromo-3,5-dimethylpyrazol-1-yl)methyl]piperazin-1-yl]-2-methoxyethanone
CID 56785500
Methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepane-1-carboxylate
CID 56785505
1-(1-Azepanyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-1-propanone
CID 4770580
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N,N-diethylpropanamide
CID 4769884
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
CID 4771620
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 35524908
1-(Azepan-1-yl)-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 35528070
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
CID 40440530
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethylpropanamide
CID 40440531
(2S)-1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390204

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 56785502) is 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(Cn2nc(C)c(Br)c2C)CC1.
What is the InChIKey of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is OXXCZEURJVNJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-4-13(20)18-7-5-6-17(8-9-18)10-19-12(3)14(15)11(2)16-19/h4-10H2,1-3H3.
What are the key properties of 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 343.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 56785502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).