[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C20H18N4O5 — CID 7795046

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N4O5/c1-13-11-18(23(22-13)15-7-4-3-5-8-15)21-19(25)12-29-20(26)16-9-6-10-17(14(16)2)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyALLXMBXRJMECIR-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.19
Rot. Bonds6

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 7795046) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID7795046
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2)n1
InChIInChI=1S/C20H18N4O5/c1-13-11-18(23(22-13)15-7-4-3-5-8-15)21-19(25)12-29-20(26)16-9-6-10-17(14(16)2)24(27)28/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyALLXMBXRJMECIR-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-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718513
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262462
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18208130
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872728
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55377865
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834064
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 16502319
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694346
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24569037

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 7795046) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is ALLXMBXRJMECIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-13-11-18(23(22-13)15-7-4-3-5-8-15)21-19(25)12-29-20(26)16-9-6-10-17(14(16)2)24(27)28/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate 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-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7795046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).