2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone

C22H24N4O — CID 159480061

IUPAC2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
SMILESCc1cc(CC(=O)c2ccc3c(c2)CCNC3)nn1Cc1cccc(N)c1
InChIInChI=1S/C22H24N4O/c1-15-9-21(25-26(15)14-16-3-2-4-20(23)10-16)12-22(27)18-5-6-19-13-24-8-7-17(19)11-18/h2-6,9-11,24H,7-8,12-14,23H2,1H3
InChIKeySURNLXYQNLVBFI-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.89
Rot. Bonds5

About 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone

2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone (PubChem CID 159480061) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
PubChem CID159480061
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
SMILESCc1cc(CC(=O)c2ccc3c(c2)CCNC3)nn1Cc1cccc(N)c1
InChIInChI=1S/C22H24N4O/c1-15-9-21(25-26(15)14-16-3-2-4-20(23)10-16)12-22(27)18-5-6-19-13-24-8-7-17(19)11-18/h2-6,9-11,24H,7-8,12-14,23H2,1H3
InChIKeySURNLXYQNLVBFI-UHFFFAOYSA-N
XLogP2.89
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609303
2-(3,5-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609213
2-(2,6-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609302
2-(3-methoxyphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 116609283
N-[5-methyl-1-[(2-phenylphenyl)methyl]pyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68542738
N-[1-(iodomethyl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 143697896
N-[1-[[2-(3-chlorophenyl)phenyl]methyl]-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68542148
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
CID 154893496
2-(3-aminophenyl)-1-(3-methylphenyl)ethanone
CID 116577163
1-(2,3-dihydro-1H-isoindol-5-yl)-2-(2-methylphenyl)ethanone
CID 116613024

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone?
The IUPAC name of 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone (CID 159480061) is 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone.
What is the SMILES notation for 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone?
The canonical SMILES for 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone is Cc1cc(CC(=O)c2ccc3c(c2)CCNC3)nn1Cc1cccc(N)c1.
What is the InChIKey of 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone?
The InChIKey is SURNLXYQNLVBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-15-9-21(25-26(15)14-16-3-2-4-20(23)10-16)12-22(27)18-5-6-19-13-24-8-7-17(19)11-18/h2-6,9-11,24H,7-8,12-14,23H2,1H3.
What are the key properties of 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone?
2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone has a molecular weight of 360.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-aminophenyl)methyl]-5-methylpyrazol-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone is sourced from PubChem (CID 159480061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).