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

C20H17BrClN3O — CID 121198416

IUPAC(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3cc(Br)ccc3Cl)Cc3ccccc32)cn1
InChIInChI=1S/C20H17BrClN3O/c1-24-10-14(9-23-24)18-12-25(11-13-4-2-3-5-16(13)18)20(26)17-8-15(21)6-7-19(17)22/h2-10,18H,11-12H2,1H3
InChIKeyYMBBNRSBJPYYER-UHFFFAOYSA-N
MW430.73 g/mol
LogP4.62
Rot. Bonds2

About (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 121198416) has the molecular formula C20H17BrClN3O and a molecular weight of 430.73 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID121198416
Molecular FormulaC20H17BrClN3O
Molecular Weight430.73 g/mol
Exact Mass429.02
IUPAC Name(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCn1cc(C2CN(C(=O)c3cc(Br)ccc3Cl)Cc3ccccc32)cn1
InChIInChI=1S/C20H17BrClN3O/c1-24-10-14(9-23-24)18-12-25(11-13-4-2-3-5-16(13)18)20(26)17-8-15(21)6-7-19(17)22/h2-10,18H,11-12H2,1H3
InChIKeyYMBBNRSBJPYYER-UHFFFAOYSA-N
XLogP4.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 121198416) is (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cn1cc(C2CN(C(=O)c3cc(Br)ccc3Cl)Cc3ccccc32)cn1.
What is the InChIKey of (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is YMBBNRSBJPYYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O/c1-24-10-14(9-23-24)18-12-25(11-13-4-2-3-5-16(13)18)20(26)17-8-15(21)6-7-19(17)22/h2-10,18H,11-12H2,1H3.
What are the key properties of (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 430.73 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 121198416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).