(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H23N3O — CID 121198451

IUPAC(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c(C)c1
InChIInChI=1S/C22H23N3O/c1-15-8-9-19(16(2)10-15)22(26)25-13-17-6-4-5-7-20(17)21(14-25)18-11-23-24(3)12-18/h4-12,21H,13-14H2,1-3H3
InChIKeyCOEXCZANYNGSSR-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.82
Rot. Bonds2

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

(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 121198451) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID121198451
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c(C)c1
InChIInChI=1S/C22H23N3O/c1-15-8-9-19(16(2)10-15)22(26)25-13-17-6-4-5-7-20(17)21(14-25)18-11-23-24(3)12-18/h4-12,21H,13-14H2,1-3H3
InChIKeyCOEXCZANYNGSSR-UHFFFAOYSA-N
XLogP3.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 121198451) is (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is COEXCZANYNGSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-15-8-9-19(16(2)10-15)22(26)25-13-17-6-4-5-7-20(17)21(14-25)18-11-23-24(3)12-18/h4-12,21H,13-14H2,1-3H3.
What are the key properties of (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 345.45 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 121198451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).