methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

C19H17BrN4O3 — CID 58416347

IUPACmethyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C
InChIInChI=1S/C19H17BrN4O3/c1-11-15-4-3-13(19(26)27-2)7-12(15)5-6-23(11)18(25)16-8-17-21-9-14(20)10-24(17)22-16/h3-4,7-11H,5-6H2,1-2H3
InChIKeyJPJJMOLNZZUSSD-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.04
Rot. Bonds2

About methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 58416347) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID58416347
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Namemethyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C
InChIInChI=1S/C19H17BrN4O3/c1-11-15-4-3-13(19(26)27-2)7-12(15)5-6-23(11)18(25)16-8-17-21-9-14(20)10-24(17)22-16/h3-4,7-11H,5-6H2,1-2H3
InChIKeyJPJJMOLNZZUSSD-UHFFFAOYSA-N
XLogP3.04
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate 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 methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 58416347) is methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)c1cc3ncc(Br)cn3n1)C2C.
What is the InChIKey of methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is JPJJMOLNZZUSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-11-15-4-3-13(19(26)27-2)7-12(15)5-6-23(11)18(25)16-8-17-21-9-14(20)10-24(17)22-16/h3-4,7-11H,5-6H2,1-2H3.
What are the key properties of methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 58416347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).