methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H16BrN5O3 — CID 166337415

IUPACmethyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(Br)cccc2CN1Cc1cc(=O)n2[nH]cc(C#N)c2n1
InChIInChI=1S/C19H16BrN5O3/c1-28-19(27)16-6-14-11(3-2-4-15(14)20)9-24(16)10-13-5-17(26)25-18(23-13)12(7-21)8-22-25/h2-5,8,16,22H,6,9-10H2,1H3
InChIKeyJSIXFTJODSIJFF-UHFFFAOYSA-N
MW442.27 g/mol
LogP1.76
Rot. Bonds3

About methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166337415) has the molecular formula C19H16BrN5O3 and a molecular weight of 442.27 g/mol. Its IUPAC name is methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166337415
Molecular FormulaC19H16BrN5O3
Molecular Weight442.27 g/mol
Exact Mass441.04
IUPAC Namemethyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(Br)cccc2CN1Cc1cc(=O)n2[nH]cc(C#N)c2n1
InChIInChI=1S/C19H16BrN5O3/c1-28-19(27)16-6-14-11(3-2-4-15(14)20)9-24(16)10-13-5-17(26)25-18(23-13)12(7-21)8-22-25/h2-5,8,16,22H,6,9-10H2,1H3
InChIKeyJSIXFTJODSIJFF-UHFFFAOYSA-N
XLogP1.76
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-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 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166337415) is methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(Br)cccc2CN1Cc1cc(=O)n2[nH]cc(C#N)c2n1.
What is the InChIKey of methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is JSIXFTJODSIJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3/c1-28-19(27)16-6-14-11(3-2-4-15(14)20)9-24(16)10-13-5-17(26)25-18(23-13)12(7-21)8-22-25/h2-5,8,16,22H,6,9-10H2,1H3.
What are the key properties of methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 442.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166337415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).