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

C24H25N3O2 — CID 121198360

IUPAC1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
SMILESCn1cc(C2CN(C(=O)CCCC(=O)c3ccccc3)Cc3ccccc32)cn1
InChIInChI=1S/C24H25N3O2/c1-26-15-20(14-25-26)22-17-27(16-19-10-5-6-11-21(19)22)24(29)13-7-12-23(28)18-8-3-2-4-9-18/h2-6,8-11,14-15,22H,7,12-13,16-17H2,1H3
InChIKeyCNMPPZKMFKLBPR-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.95
Rot. Bonds6

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

1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione (PubChem CID 121198360) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
PubChem CID121198360
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
SMILESCn1cc(C2CN(C(=O)CCCC(=O)c3ccccc3)Cc3ccccc32)cn1
InChIInChI=1S/C24H25N3O2/c1-26-15-20(14-25-26)22-17-27(16-19-10-5-6-11-21(19)22)24(29)13-7-12-23(28)18-8-3-2-4-9-18/h2-6,8-11,14-15,22H,7,12-13,16-17H2,1H3
InChIKeyCNMPPZKMFKLBPR-UHFFFAOYSA-N
XLogP3.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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]-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
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198507
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
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]-5-phenylpentane-1,5-dione?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione (CID 121198360) is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione is Cn1cc(C2CN(C(=O)CCCC(=O)c3ccccc3)Cc3ccccc32)cn1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione?
The InChIKey is CNMPPZKMFKLBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-26-15-20(14-25-26)22-17-27(16-19-10-5-6-11-21(19)22)24(29)13-7-12-23(28)18-8-3-2-4-9-18/h2-6,8-11,14-15,22H,7,12-13,16-17H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione?
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione has a molecular weight of 387.48 g/mol, XLogP of 3.95, 6 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]-5-phenylpentane-1,5-dione is sourced from PubChem (CID 121198360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).