6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H17BrN4O3 — CID 134307590

IUPAC6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C25H17BrN4O3/c1-15-21(18-12-13-20(30(32)33)19(26)14-18)25(31)29-24(27-15)22(16-8-4-2-5-9-16)23(28-29)17-10-6-3-7-11-17/h2-14,28H,1H3
InChIKeyMXPYISOQGMSUED-UHFFFAOYSA-N
MW501.34 g/mol
LogP6.00
Rot. Bonds4

About 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307590) has the molecular formula C25H17BrN4O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307590
Molecular FormulaC25H17BrN4O3
Molecular Weight501.34 g/mol
Exact Mass500.05
IUPAC Name6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C25H17BrN4O3/c1-15-21(18-12-13-20(30(32)33)19(26)14-18)25(31)29-24(27-15)22(16-8-4-2-5-9-16)23(28-29)17-10-6-3-7-11-17/h2-14,28H,1H3
InChIKeyMXPYISOQGMSUED-UHFFFAOYSA-N
XLogP6.00
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one 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 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307590) is 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MXPYISOQGMSUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN4O3/c1-15-21(18-12-13-20(30(32)33)19(26)14-18)25(31)29-24(27-15)22(16-8-4-2-5-9-16)23(28-29)17-10-6-3-7-11-17/h2-14,28H,1H3.
What are the key properties of 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 501.34 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-nitrophenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).