3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone

C21H25N3O2 — CID 67360999

IUPAC3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCOc1cccc(-c2c(C(=O)N3CCCC4CCCC=C43)cnn2C)c1
InChIInChI=1S/C21H25N3O2/c1-23-20(16-8-5-10-17(13-16)26-2)18(14-22-23)21(25)24-12-6-9-15-7-3-4-11-19(15)24/h5,8,10-11,13-15H,3-4,6-7,9,12H2,1-2H3
InChIKeySRXDZSANLGAEIH-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.02
Rot. Bonds3

About 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 67360999) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID67360999
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
SMILESCOc1cccc(-c2c(C(=O)N3CCCC4CCCC=C43)cnn2C)c1
InChIInChI=1S/C21H25N3O2/c1-23-20(16-8-5-10-17(13-16)26-2)18(14-22-23)21(25)24-12-6-9-15-7-3-4-11-19(15)24/h5,8,10-11,13-15H,3-4,6-7,9,12H2,1-2H3
InChIKeySRXDZSANLGAEIH-UHFFFAOYSA-N
XLogP4.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[1-methyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanone
CID 67362626
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-chloro-4-methylphenyl)-1-methylpyrazol-4-yl]methanone
CID 67362412
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]methanone
CID 67361658
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-hexahydro-2H-quinolin-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 68681086
5-(3-methoxyphenyl)-1-methylpyrazol-4-ol
CID 105456123
5-(3-methoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 83821629
[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95820010
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-(2-phenyl-1,3-thiazol-4-yl)methanone;2-phenyl-1,3-thiazole-4-carboxylic acid
CID 69267168
2-hydroxy-1-[(3R)-3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819992
2-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-chlorobenzamide
CID 68835701
methyl 3-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8-carboxylate
CID 117249954

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone (CID 67360999) is 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone is COc1cccc(-c2c(C(=O)N3CCCC4CCCC=C43)cnn2C)c1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is SRXDZSANLGAEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-23-20(16-8-5-10-17(13-16)26-2)18(14-22-23)21(25)24-12-6-9-15-7-3-4-11-19(15)24/h5,8,10-11,13-15H,3-4,6-7,9,12H2,1-2H3.
What are the key properties of 3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone?
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 4.02, 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-hexahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 67360999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).