3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone

C21H26ClN3O — CID 58724575

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCc1c(Cl)cccc1-c1c(C(=O)N2CCCC3CCCCC32)cnn1C
InChIInChI=1S/C21H26ClN3O/c1-14-16(9-5-10-18(14)22)20-17(13-23-24(20)2)21(26)25-12-6-8-15-7-3-4-11-19(15)25/h5,9-10,13,15,19H,3-4,6-8,11-12H2,1-2H3
InChIKeyAIWNTZBREBWTQA-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.84
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 58724575) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID58724575
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCc1c(Cl)cccc1-c1c(C(=O)N2CCCC3CCCCC32)cnn1C
InChIInChI=1S/C21H26ClN3O/c1-14-16(9-5-10-18(14)22)20-17(13-23-24(20)2)21(26)25-12-6-8-15-7-3-4-11-19(15)25/h5,9-10,13,15,19H,3-4,6-8,11-12H2,1-2H3
InChIKeyAIWNTZBREBWTQA-UHFFFAOYSA-N
XLogP4.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.84
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-[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-amino-4-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 58724533
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
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-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(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-[[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-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 11619039
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of 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) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone is Cc1c(Cl)cccc1-c1c(C(=O)N2CCCC3CCCCC32)cnn1C.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is AIWNTZBREBWTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-14-16(9-5-10-18(14)22)20-17(13-23-24(20)2)21(26)25-12-6-8-15-7-3-4-11-19(15)25/h5,9-10,13,15,19H,3-4,6-8,11-12H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 371.91 g/mol, XLogP of 4.84, 2 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-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 58724575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).