methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate

C18H17N3O4 — CID 624457

IUPACmethyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-18(17(22)25-2)12-16(13-6-4-3-5-7-13)19-20(18)14-8-10-15(11-9-14)21(23)24/h3-11H,12H2,1-2H3
InChIKeyAQUSGDHEIMAVQF-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.14
Rot. Bonds4

About methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate

methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 624457) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate
PubChem CID624457
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate
SMILESCOC(=O)C1(C)CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-18(17(22)25-2)12-16(13-6-4-3-5-7-13)19-20(18)14-8-10-15(11-9-14)21(23)24/h3-11H,12H2,1-2H3
InChIKeyAQUSGDHEIMAVQF-UHFFFAOYSA-N
XLogP3.14
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.14
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 methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-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 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate (CID 624457) is methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate is COC(=O)C1(C)CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is AQUSGDHEIMAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(17(22)25-2)12-16(13-6-4-3-5-7-13)19-20(18)14-8-10-15(11-9-14)21(23)24/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate?
methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-nitrophenyl)-5-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 624457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).