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

C20H17ClN4O5 — CID 4296292

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17ClN4O5/c1-12-9-13(2)24(23-12)16-6-3-14(4-7-16)20(27)30-11-19(26)22-17-8-5-15(21)10-18(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyZYKURNWGLNKKRW-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.85
Rot. Bonds6

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4296292) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4296292
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C20H17ClN4O5/c1-12-9-13(2)24(23-12)16-6-3-14(4-7-16)20(27)30-11-19(26)22-17-8-5-15(21)10-18(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyZYKURNWGLNKKRW-UHFFFAOYSA-N
XLogP3.85
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.85
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

[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116977
[2-(2-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3588478
[2-(5-Chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3720580
[2-(2-Chloro-4-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4309575
[2-(4-Nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4884963
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 24816718
(2-Anilino-2-oxoethyl) 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125745
[2-(2,6-Dichloroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2436916
[2-[[3,5-Dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838546
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2456352
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2547079

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4296292) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2)n1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is ZYKURNWGLNKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-12-9-13(2)24(23-12)16-6-3-14(4-7-16)20(27)30-11-19(26)22-17-8-5-15(21)10-18(17)25(28)29/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 428.83 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4296292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).