1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone

C24H27N3O2 — CID 121198347

IUPAC1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C24H27N3O2/c1-17(2)18-8-10-21(11-9-18)29-16-24(28)27-14-19-6-4-5-7-22(19)23(15-27)20-12-25-26(3)13-20/h4-13,17,23H,14-16H2,1-3H3
InChIKeyGJAPAYNTYMOCAY-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.10
Rot. Bonds5

About 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone

1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 121198347) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
PubChem CID121198347
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccc(OCC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C24H27N3O2/c1-17(2)18-8-10-21(11-9-18)29-16-24(28)27-14-19-6-4-5-7-22(19)23(15-27)20-12-25-26(3)13-20/h4-13,17,23H,14-16H2,1-3H3
InChIKeyGJAPAYNTYMOCAY-UHFFFAOYSA-N
XLogP4.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone with MolForge

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Related Compounds

2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 121198404
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one
CID 121198483
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone (CID 121198347) is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone?
The InChIKey is GJAPAYNTYMOCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-17(2)18-8-10-21(11-9-18)29-16-24(28)27-14-19-6-4-5-7-22(19)23(15-27)20-12-25-26(3)13-20/h4-13,17,23H,14-16H2,1-3H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone?
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 389.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 121198347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).