[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C23H23N3O5 — CID 7690671

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C23H23N3O5/c1-14-5-8-18(9-6-14)12-25-17(4)22(16(3)24-25)23(28)31-13-21(27)19-10-7-15(2)20(11-19)26(29)30/h5-11H,12-13H2,1-4H3
InChIKeyVAQJUHRBHARLIM-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.11
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690671) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690671
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C)cc1
InChIInChI=1S/C23H23N3O5/c1-14-5-8-18(9-6-14)12-25-17(4)22(16(3)24-25)23(28)31-13-21(27)19-10-7-15(2)20(11-19)26(29)30/h5-11H,12-13H2,1-4H3
InChIKeyVAQJUHRBHARLIM-UHFFFAOYSA-N
XLogP4.11
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.11
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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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471507
[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7489185
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 46814732
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
N-(4-fluoro-3-nitrophenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9207770
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690671) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2C)cc1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is VAQJUHRBHARLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-5-8-18(9-6-14)12-25-17(4)22(16(3)24-25)23(28)31-13-21(27)19-10-7-15(2)20(11-19)26(29)30/h5-11H,12-13H2,1-4H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.11, 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] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).