azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone

C11H16BrN3O — CID 56816448

IUPACazepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1[nH]nc(C(=O)N2CCCCCC2)c1Br
InChIInChI=1S/C11H16BrN3O/c1-8-9(12)10(14-13-8)11(16)15-6-4-2-3-5-7-15/h2-7H2,1H3,(H,13,14)
InChIKeyWBMUSBAJUYJOJH-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.50
Rot. Bonds1

About azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone

azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 56816448) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID56816448
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Nameazepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1[nH]nc(C(=O)N2CCCCCC2)c1Br
InChIInChI=1S/C11H16BrN3O/c1-8-9(12)10(14-13-8)11(16)15-6-4-2-3-5-7-15/h2-7H2,1H3,(H,13,14)
InChIKeyWBMUSBAJUYJOJH-UHFFFAOYSA-N
XLogP2.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 47080056
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(2-ethylmorpholin-4-yl)methanone
CID 47374278
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-ethoxypiperidin-1-yl)methanone
CID 47403669
4-bromo-5-cyclopropyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 47426507
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(3-propoxypiperidin-1-yl)methanone
CID 47453390
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone
CID 56821937
4-bromo-N-(cyclopropylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 47374540
(4-bromo-5-cyclopropyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 47426561
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 51124653
4-bromo-N,N-bis(2-methoxyethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 53544616
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124687118
(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136538097

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone (CID 56816448) is azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone is Cc1[nH]nc(C(=O)N2CCCCCC2)c1Br.
What is the InChIKey of azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is WBMUSBAJUYJOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8-9(12)10(14-13-8)11(16)15-6-4-2-3-5-7-15/h2-7H2,1H3,(H,13,14).
What are the key properties of azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone?
azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 286.17 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(4-bromo-5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 56816448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).