[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C13H11ClN4O5 — CID 16961016

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H11ClN4O5/c1-17-6-8(5-15-17)13(20)23-7-12(19)16-10-4-9(14)2-3-11(10)18(21)22/h2-6H,7H2,1H3,(H,16,19)
InChIKeyWRLSMLMEZNALRB-UHFFFAOYSA-N
MW338.71 g/mol
LogP1.78
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 16961016) has the molecular formula C13H11ClN4O5 and a molecular weight of 338.71 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID16961016
Molecular FormulaC13H11ClN4O5
Molecular Weight338.71 g/mol
Exact Mass338.04
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H11ClN4O5/c1-17-6-8(5-15-17)13(20)23-7-12(19)16-10-4-9(14)2-3-11(10)18(21)22/h2-6H,7H2,1H3,(H,16,19)
InChIKeyWRLSMLMEZNALRB-UHFFFAOYSA-N
XLogP1.78
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 51.78
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-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4178490
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 16961016) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is WRLSMLMEZNALRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O5/c1-17-6-8(5-15-17)13(20)23-7-12(19)16-10-4-9(14)2-3-11(10)18(21)22/h2-6H,7H2,1H3,(H,16,19).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 338.71 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16961016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).