[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride

C15H18BrClN4O — CID 119417965

IUPAC[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCCNCC1
InChIInChI=1S/C15H17BrN4O.ClH/c16-13-2-4-14(5-3-13)20-11-12(10-18-20)15(21)19-8-1-6-17-7-9-19;/h2-5,10-11,17H,1,6-9H2;1H
InChIKeyYSJLKEYLVWPZHK-UHFFFAOYSA-N
MW385.69 g/mol
LogP2.49
Rot. Bonds2

About [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride

[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119417965) has the molecular formula C15H18BrClN4O and a molecular weight of 385.69 g/mol. Its IUPAC name is [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119417965
Molecular FormulaC15H18BrClN4O
Molecular Weight385.69 g/mol
Exact Mass384.04
IUPAC Name[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCCNCC1
InChIInChI=1S/C15H17BrN4O.ClH/c16-13-2-4-14(5-3-13)20-11-12(10-18-20)15(21)19-8-1-6-17-7-9-19;/h2-5,10-11,17H,1,6-9H2;1H
InChIKeyYSJLKEYLVWPZHK-UHFFFAOYSA-N
XLogP2.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 17428329
1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258108
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
[1-(4-bromophenyl)pyrazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398252
[1-(4-bromophenyl)pyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572952
(4-benzylsulfonylpiperazin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone
CID 112832444
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
piperazin-1-yl-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 119401221

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119417965) is [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCCNCC1.
What is the InChIKey of [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is YSJLKEYLVWPZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O.ClH/c16-13-2-4-14(5-3-13)20-11-12(10-18-20)15(21)19-8-1-6-17-7-9-19;/h2-5,10-11,17H,1,6-9H2;1H.
What are the key properties of [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 385.69 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).