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

C20H18N4O5 — CID 3588478

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H18N4O5/c1-13-11-14(2)23(22-13)16-9-7-15(8-10-16)20(26)29-12-19(25)21-17-5-3-4-6-18(17)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyKZPJTYJFSXEADL-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.19
Rot. Bonds6

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

[2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 3588478) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID3588478
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H18N4O5/c1-13-11-14(2)23(22-13)16-9-7-15(8-10-16)20(26)29-12-19(25)21-17-5-3-4-6-18(17)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyKZPJTYJFSXEADL-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'}

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
Methylethyl 4-(3,5-dimethyl-4-nitropyrazolyl)benzoate
CID 6490035
methyl 4-[({[(4E)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-ylideneamino]oxy}acetyl)amino]benzoate
CID 5962429
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-[[3,5-Dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602261
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 24819816
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4784361
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 8151410

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 3588478) is [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is KZPJTYJFSXEADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-13-11-14(2)23(22-13)16-9-7-15(8-10-16)20(26)29-12-19(25)21-17-5-3-4-6-18(17)24(27)28/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(2-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-(2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 3588478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).