[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone

C15H17BrN4O — CID 119418755

IUPAC[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccn(-c2cccc(Br)c2)n1)N1CCCNCC1
InChIInChI=1S/C15H17BrN4O/c16-12-3-1-4-13(11-12)20-9-5-14(18-20)15(21)19-8-2-6-17-7-10-19/h1,3-5,9,11,17H,2,6-8,10H2
InChIKeyZCZSZKHRTRFPRF-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.07
Rot. Bonds2

About [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone

[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119418755) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID119418755
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccn(-c2cccc(Br)c2)n1)N1CCCNCC1
InChIInChI=1S/C15H17BrN4O/c16-12-3-1-4-13(11-12)20-9-5-14(18-20)15(21)19-8-2-6-17-7-10-19/h1,3-5,9,11,17H,2,6-8,10H2
InChIKeyZCZSZKHRTRFPRF-UHFFFAOYSA-N
XLogP2.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124687244
[1-(4-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400312
1-(3-bromophenyl)-N-piperidin-4-ylpyrazole-3-carboxamide
CID 119390442
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
1-(3-bromophenyl)-N-(3-piperazin-1-ylpropyl)pyrazole-3-carboxamide
CID 119394563
1,4-diazepan-1-yl-(4-pyrazol-1-yl-2-pyridinyl)methanone
CID 119414516
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 99805344
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119634681
1,4-diazepan-1-yl-[3-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 119418188

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone (CID 119418755) is [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccn(-c2cccc(Br)c2)n1)N1CCCNCC1.
What is the InChIKey of [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is ZCZSZKHRTRFPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-12-3-1-4-13(11-12)20-9-5-14(18-20)15(21)19-8-2-6-17-7-10-19/h1,3-5,9,11,17H,2,6-8,10H2.
What are the key properties of [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone?
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 349.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119418755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).