methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate

C17H13N3O4 — CID 135064271

IUPACmethyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O4/c1-24-17(21)15-11-19(13-5-3-2-4-6-13)18-16(15)12-7-9-14(10-8-12)20(22)23/h2-11H,1H3
InChIKeyUQPQUKXQEWIQBA-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.23
Rot. Bonds4

About methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate

methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 135064271) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID135064271
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O4/c1-24-17(21)15-11-19(13-5-3-2-4-6-13)18-16(15)12-7-9-14(10-8-12)20(22)23/h2-11H,1H3
InChIKeyUQPQUKXQEWIQBA-UHFFFAOYSA-N
XLogP3.23
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate (CID 135064271) is methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is UQPQUKXQEWIQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-24-17(21)15-11-19(13-5-3-2-4-6-13)18-16(15)12-7-9-14(10-8-12)20(22)23/h2-11H,1H3.
What are the key properties of methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate?
methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135064271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).