3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone

C16H24BrN3O — CID 56582638

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCCC3CCCCC32)c1Br
InChIInChI=1S/C16H24BrN3O/c1-10(2)14-13(17)15(19-18-14)16(21)20-9-5-7-11-6-3-4-8-12(11)20/h10-12H,3-9H2,1-2H3,(H,18,19)
InChIKeyBVPNSDGGCSIWTJ-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.09
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 56582638) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID56582638
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCCC3CCCCC32)c1Br
InChIInChI=1S/C16H24BrN3O/c1-10(2)14-13(17)15(19-18-14)16(21)20-9-5-7-11-6-3-4-8-12(11)20/h10-12H,3-9H2,1-2H3,(H,18,19)
InChIKeyBVPNSDGGCSIWTJ-UHFFFAOYSA-N
XLogP4.09
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 56560397
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 95579846
[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119423630
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-5-ethyl-1H-pyrazol-3-yl)methanone
CID 82746456
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(2R)-1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370448
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
(4-amino-5-propan-2-yl-1H-pyrazol-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633830
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone
CID 102727645
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 56559800
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone
CID 64524820

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 56582638) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1[nH]nc(C(=O)N2CCCC3CCCCC32)c1Br.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is BVPNSDGGCSIWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-10(2)14-13(17)15(19-18-14)16(21)20-9-5-7-11-6-3-4-8-12(11)20/h10-12H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 354.29 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 56582638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).