1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone

C25H23N3O — CID 121198460

IUPAC1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
SMILESCn1cc(C2CN(C(=O)Cc3cccc4ccccc34)Cc3ccccc32)cn1
InChIInChI=1S/C25H23N3O/c1-27-15-21(14-26-27)24-17-28(16-20-8-3-5-12-23(20)24)25(29)13-19-10-6-9-18-7-2-4-11-22(18)19/h2-12,14-15,24H,13,16-17H2,1H3
InChIKeyVNSPYVYJKUBTHW-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.29
Rot. Bonds3

About 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone

1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone (PubChem CID 121198460) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
PubChem CID121198460
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
SMILESCn1cc(C2CN(C(=O)Cc3cccc4ccccc34)Cc3ccccc32)cn1
InChIInChI=1S/C25H23N3O/c1-27-15-21(14-26-27)24-17-28(16-20-8-3-5-12-23(20)24)25(29)13-19-10-6-9-18-7-2-4-11-22(18)19/h2-12,14-15,24H,13,16-17H2,1H3
InChIKeyVNSPYVYJKUBTHW-UHFFFAOYSA-N
XLogP4.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
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
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
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
1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198457
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121198347
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
5,6-dimethyl-3-[2-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidin-4-one
CID 121198483

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone (CID 121198460) is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone is Cn1cc(C2CN(C(=O)Cc3cccc4ccccc34)Cc3ccccc32)cn1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone?
The InChIKey is VNSPYVYJKUBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-27-15-21(14-26-27)24-17-28(16-20-8-3-5-12-23(20)24)25(29)13-19-10-6-9-18-7-2-4-11-22(18)19/h2-12,14-15,24H,13,16-17H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone?
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone has a molecular weight of 381.48 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-naphthalen-1-ylethanone is sourced from PubChem (CID 121198460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).