2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine

C15H13N5O2 — CID 755182

IUPAC2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine
SMILESCc1cc(C)n(-c2ncc(-c3ccc([N+](=O)[O-])cc3)cn2)n1
InChIInChI=1S/C15H13N5O2/c1-10-7-11(2)19(18-10)15-16-8-13(9-17-15)12-3-5-14(6-4-12)20(21)22/h3-9H,1-2H3
InChIKeyWBNQECOGFXDBPI-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.85
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine

2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine (PubChem CID 755182) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine
PubChem CID755182
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine
SMILESCc1cc(C)n(-c2ncc(-c3ccc([N+](=O)[O-])cc3)cn2)n1
InChIInChI=1S/C15H13N5O2/c1-10-7-11(2)19(18-10)15-16-8-13(9-17-15)12-3-5-14(6-4-12)20(21)22/h3-9H,1-2H3
InChIKeyWBNQECOGFXDBPI-UHFFFAOYSA-N
XLogP2.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine 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 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine (CID 755182) is 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine is Cc1cc(C)n(-c2ncc(-c3ccc([N+](=O)[O-])cc3)cn2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine?
The InChIKey is WBNQECOGFXDBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-10-7-11(2)19(18-10)15-16-8-13(9-17-15)12-3-5-14(6-4-12)20(21)22/h3-9H,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine?
2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine has a molecular weight of 295.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine is sourced from PubChem (CID 755182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).