2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone

C15H22BrN3O — CID 114668135

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C15H22BrN3O/c1-2-7-19-14(11(16)9-17-19)15(20)13-8-10-5-3-4-6-12(10)18-13/h9-10,12-13,18H,2-8H2,1H3
InChIKeyZBFLHQYKEFJNLT-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.16
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone (PubChem CID 114668135) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone
PubChem CID114668135
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)C1CC2CCCCC2N1
InChIInChI=1S/C15H22BrN3O/c1-2-7-19-14(11(16)9-17-19)15(20)13-8-10-5-3-4-6-12(10)18-13/h9-10,12-13,18H,2-8H2,1H3
InChIKeyZBFLHQYKEFJNLT-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
CID 115804718
(4-bromo-1-propylpyrazol-5-yl)-morpholin-3-ylmethanone
CID 114669501
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114670083
(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
CID 115804474
1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
CID 114642345
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
3-bicyclo[3.1.0]hexanyl-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 115803497
N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119304104
N-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119292200
(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
CID 103453393

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone (CID 114668135) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone is CCCn1ncc(Br)c1C(=O)C1CC2CCCCC2N1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone?
The InChIKey is ZBFLHQYKEFJNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-2-7-19-14(11(16)9-17-19)15(20)13-8-10-5-3-4-6-12(10)18-13/h9-10,12-13,18H,2-8H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone has a molecular weight of 340.27 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-bromo-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114668135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).