dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H17N3O6 — CID 169387428

IUPACdimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C)c([N+](=O)[O-])c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H17N3O6/c1-12-9-10-13(11-15(12)23(26)27)17-16(19(24)28-2)18(20(25)29-3)22(21-17)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyKYMXPCHUUKCRLK-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.33
Rot. Bonds5

About dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387428) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387428
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Namedimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C)c([N+](=O)[O-])c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H17N3O6/c1-12-9-10-13(11-15(12)23(26)27)17-16(19(24)28-2)18(20(25)29-3)22(21-17)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyKYMXPCHUUKCRLK-UHFFFAOYSA-N
XLogP3.33
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388317
dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389708
dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388217
dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388215
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(2,3-dimethylindazol-6-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389581
dimethyl 3-(1,2,3-benzothiadiazol-5-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388081
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387428) is dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C)c([N+](=O)[O-])c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KYMXPCHUUKCRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-12-9-10-13(11-15(12)23(26)27)17-16(19(24)28-2)18(20(25)29-3)22(21-17)14-7-5-4-6-8-14/h4-11H,1-3H3.
What are the key properties of dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 395.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).