[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H20N4O5 — CID 29316313

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O5/c1-13-9-10-16(11-18(13)25(28)29)22-19(26)12-30-21(27)20-14(2)23-24(15(20)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyVONHNQPUFYLUGT-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.50
Rot. Bonds6

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 29316313) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID29316313
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O5/c1-13-9-10-16(11-18(13)25(28)29)22-19(26)12-30-21(27)20-14(2)23-24(15(20)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,22,26)
InChIKeyVONHNQPUFYLUGT-UHFFFAOYSA-N
XLogP3.50
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4784623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 29316313) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is VONHNQPUFYLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-13-9-10-16(11-18(13)25(28)29)22-19(26)12-30-21(27)20-14(2)23-24(15(20)3)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3,(H,22,26).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 29316313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).