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

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Related Compounds

(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 24810730
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416501
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24810413
[2-(6-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl] N,N-dimethylcarbamate
CID 66876228
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(4-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 24899497
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone
CID 91257618
(3-bromo-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 24897016
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(5-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 58416368
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58416434
(6-bromo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(6-bromopyrazolo[1,5-a]pyridin-2-yl)methanone
CID 68799758
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[(1R,4S)-1,4-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58416395
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[1-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 24810632

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).