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

C23H31N3O — CID 58724634

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
SMILESCC(C)c1ccc(-c2c(C(=O)N3CCCC4CCCCC43)cnn2C)cc1
InChIInChI=1S/C23H31N3O/c1-16(2)17-10-12-19(13-11-17)22-20(15-24-25(22)3)23(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,15-16,18,21H,4-9,14H2,1-3H3
InChIKeyMQJXSWCCPMXBLR-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.01
Rot. Bonds3

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone (PubChem CID 58724634) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
PubChem CID58724634
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
SMILESCC(C)c1ccc(-c2c(C(=O)N3CCCC4CCCCC43)cnn2C)cc1
InChIInChI=1S/C23H31N3O/c1-16(2)17-10-12-19(13-11-17)22-20(15-24-25(22)3)23(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,15-16,18,21H,4-9,14H2,1-3H3
InChIKeyMQJXSWCCPMXBLR-UHFFFAOYSA-N
XLogP5.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-amino-4-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 58724533
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
CID 58724566
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
CID 58724593
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone
CID 58724575
4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid
CID 174536230
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998330
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100694661
(2-chloro-5-hydroxyphenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 106501693
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-chloro-3-pyridinyl)methanone
CID 82747550
(4-amino-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 81242396
(3S)-1-(1-methyl-5-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514251

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone (CID 58724634) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone is CC(C)c1ccc(-c2c(C(=O)N3CCCC4CCCCC43)cnn2C)cc1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone?
The InChIKey is MQJXSWCCPMXBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-16(2)17-10-12-19(13-11-17)22-20(15-24-25(22)3)23(27)26-14-6-8-18-7-4-5-9-21(18)26/h10-13,15-16,18,21H,4-9,14H2,1-3H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone has a molecular weight of 365.52 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 58724634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).