methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate

C19H23N3O3 — CID 121198537

IUPACmethyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2C(c2cnn(C)c2)C1
InChIInChI=1S/C19H23N3O3/c1-21-11-15(10-20-21)17-13-22(12-14-6-3-4-7-16(14)17)18(23)8-5-9-19(24)25-2/h3-4,6-7,10-11,17H,5,8-9,12-13H2,1-2H3
InChIKeyFTHWXEDOVKSUAJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.24
Rot. Bonds5

About methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate

methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate (PubChem CID 121198537) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
PubChem CID121198537
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2C(c2cnn(C)c2)C1
InChIInChI=1S/C19H23N3O3/c1-21-11-15(10-20-21)17-13-22(12-14-6-3-4-7-16(14)17)18(23)8-5-9-19(24)25-2/h3-4,6-7,10-11,17H,5,8-9,12-13H2,1-2H3
InChIKeyFTHWXEDOVKSUAJ-UHFFFAOYSA-N
XLogP2.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]pent-4-en-1-one
CID 121198275
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
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-naphthalen-1-ylethanone
CID 121198460
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 121198404
4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119105772
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121198347
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121198622
pyridin-4-ylmethyl 4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121198544
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198355

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate (CID 121198537) is methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1Cc2ccccc2C(c2cnn(C)c2)C1.
What is the InChIKey of methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate?
The InChIKey is FTHWXEDOVKSUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-21-11-15(10-20-21)17-13-22(12-14-6-3-4-7-16(14)17)18(23)8-5-9-19(24)25-2/h3-4,6-7,10-11,17H,5,8-9,12-13H2,1-2H3.
What are the key properties of methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate?
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate has a molecular weight of 341.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate is sourced from PubChem (CID 121198537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).