ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate

C8H10ClN3O4 — CID 722520

IUPACethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C8H10ClN3O4/c1-3-16-6(13)4-11-5(2)7(9)8(10-11)12(14)15/h3-4H2,1-2H3
InChIKeyKEZJJHIAFAKMCZ-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.32
Rot. Bonds4

About ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate

ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate (PubChem CID 722520) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
PubChem CID722520
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Nameethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C8H10ClN3O4/c1-3-16-6(13)4-11-5(2)7(9)8(10-11)12(14)15/h3-4H2,1-2H3
InChIKeyKEZJJHIAFAKMCZ-UHFFFAOYSA-N
XLogP1.32
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate (CID 722520) is ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate is CCOC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The InChIKey is KEZJJHIAFAKMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-3-16-6(13)4-11-5(2)7(9)8(10-11)12(14)15/h3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate has a molecular weight of 247.64 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 722520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).