3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C15H18BrN3O2 — CID 136841619

IUPAC3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOC(OC)C1CCNc2c(Br)c(-c3ccccc3)nn21
InChIInChI=1S/C15H18BrN3O2/c1-20-15(21-2)11-8-9-17-14-12(16)13(18-19(11)14)10-6-4-3-5-7-10/h3-7,11,15,17H,8-9H2,1-2H3
InChIKeyNTIBFRZUMLKXPW-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.29
Rot. Bonds4

About 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136841619) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136841619
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOC(OC)C1CCNc2c(Br)c(-c3ccccc3)nn21
InChIInChI=1S/C15H18BrN3O2/c1-20-15(21-2)11-8-9-17-14-12(16)13(18-19(11)14)10-6-4-3-5-7-10/h3-7,11,15,17H,8-9H2,1-2H3
InChIKeyNTIBFRZUMLKXPW-UHFFFAOYSA-N
XLogP3.29
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136841619) is 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is COC(OC)C1CCNc2c(Br)c(-c3ccccc3)nn21.
What is the InChIKey of 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is NTIBFRZUMLKXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-20-15(21-2)11-8-9-17-14-12(16)13(18-19(11)14)10-6-4-3-5-7-10/h3-7,11,15,17H,8-9H2,1-2H3.
What are the key properties of 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 352.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(dimethoxymethyl)-2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136841619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).