[2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H18N4O5 — CID 4884963

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C20H18N4O5/c1-13-11-14(2)23(22-13)17-7-3-15(4-8-17)20(26)29-12-19(25)21-16-5-9-18(10-6-16)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyNGSNGVONPVHSOJ-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.19
Rot. Bonds6

About [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4884963) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4884963
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIInChI=1S/C20H18N4O5/c1-13-11-14(2)23(22-13)17-7-3-15(4-8-17)20(26)29-12-19(25)21-16-5-9-18(10-6-16)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyNGSNGVONPVHSOJ-UHFFFAOYSA-N
XLogP3.19
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.19
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'}

Analyze [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4884963) is [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)n1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is NGSNGVONPVHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-13-11-14(2)23(22-13)17-7-3-15(4-8-17)20(26)29-12-19(25)21-16-5-9-18(10-6-16)24(27)28/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 394.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4884963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).