[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C25H19N3O5 — CID 1128694

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19N3O5/c1-17-12-13-19(14-22(17)28(31)32)23(29)16-33-25(30)21-15-27(20-10-6-3-7-11-20)26-24(21)18-8-4-2-5-9-18/h2-15H,16H2,1H3
InChIKeyPIMNHOYSPVIZMY-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.80
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 1128694) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID1128694
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19N3O5/c1-17-12-13-19(14-22(17)28(31)32)23(29)16-33-25(30)21-15-27(20-10-6-3-7-11-20)26-24(21)18-8-4-2-5-9-18/h2-15H,16H2,1H3
InChIKeyPIMNHOYSPVIZMY-UHFFFAOYSA-N
XLogP4.80
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 1128694) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is PIMNHOYSPVIZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-17-12-13-19(14-22(17)28(31)32)23(29)16-33-25(30)21-15-27(20-10-6-3-7-11-20)26-24(21)18-8-4-2-5-9-18/h2-15H,16H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 1128694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).