[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C15H14Cl2N4O5 — CID 7869476

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl2N4O5/c1-8-15(21(24)25)9(2)20(19-8)6-14(23)26-7-13(22)18-12-5-10(16)3-4-11(12)17/h3-5H,6-7H2,1-2H3,(H,18,22)
InChIKeyNLBXQMLQTHNOML-UHFFFAOYSA-N
MW401.21 g/mol
LogP2.90
Rot. Bonds6

About [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869476) has the molecular formula C15H14Cl2N4O5 and a molecular weight of 401.21 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869476
Molecular FormulaC15H14Cl2N4O5
Molecular Weight401.21 g/mol
Exact Mass400.03
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl2N4O5/c1-8-15(21(24)25)9(2)20(19-8)6-14(23)26-7-13(22)18-12-5-10(16)3-4-11(12)17/h3-5H,6-7H2,1-2H3,(H,18,22)
InChIKeyNLBXQMLQTHNOML-UHFFFAOYSA-N
XLogP2.90
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 52.90
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

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869324
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 3639264
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4130155
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 16958453
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(4-bromo-2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 29457248
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869476) is [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is NLBXQMLQTHNOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O5/c1-8-15(21(24)25)9(2)20(19-8)6-14(23)26-7-13(22)18-12-5-10(16)3-4-11(12)17/h3-5H,6-7H2,1-2H3,(H,18,22).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 401.21 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).