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

C21H27N3OS — CID 58724593

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
SMILESCSc1ccccc1-c1c(C(=O)N2CCCC3CCCCC32)cnn1C
InChIInChI=1S/C21H27N3OS/c1-23-20(16-10-4-6-12-19(16)26-2)17(14-22-23)21(25)24-13-7-9-15-8-3-5-11-18(15)24/h4,6,10,12,14-15,18H,3,5,7-9,11,13H2,1-2H3
InChIKeyMPHJAFIUKDEYBR-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.60
Rot. Bonds3

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone (PubChem CID 58724593) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
PubChem CID58724593
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
SMILESCSc1ccccc1-c1c(C(=O)N2CCCC3CCCCC32)cnn1C
InChIInChI=1S/C21H27N3OS/c1-23-20(16-10-4-6-12-19(16)26-2)17(14-22-23)21(25)24-13-7-9-15-8-3-5-11-18(15)24/h4,6,10,12,14-15,18H,3,5,7-9,11,13H2,1-2H3
InChIKeyMPHJAFIUKDEYBR-UHFFFAOYSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone (CID 58724593) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)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-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone is CSc1ccccc1-c1c(C(=O)N2CCCC3CCCCC32)cnn1C.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone?
The InChIKey is MPHJAFIUKDEYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-23-20(16-10-4-6-12-19(16)26-2)17(14-22-23)21(25)24-13-7-9-15-8-3-5-11-18(15)24/h4,6,10,12,14-15,18H,3,5,7-9,11,13H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone has a molecular weight of 369.53 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 58724593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).