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

C7H8ClN3O4 — CID 25247775

IUPACmethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCOC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C7H8ClN3O4/c1-4-6(8)7(11(13)14)9-10(4)3-5(12)15-2/h3H2,1-2H3
InChIKeyATSYZMHCCKREQD-UHFFFAOYSA-N
MW233.61 g/mol
LogP0.93
Rot. Bonds3

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

methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate (PubChem CID 25247775) has the molecular formula C7H8ClN3O4 and a molecular weight of 233.61 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
PubChem CID25247775
Molecular FormulaC7H8ClN3O4
Molecular Weight233.61 g/mol
Exact Mass233.02
IUPAC Namemethyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCOC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C7H8ClN3O4/c1-4-6(8)7(11(13)14)9-10(4)3-5(12)15-2/h3H2,1-2H3
InChIKeyATSYZMHCCKREQD-UHFFFAOYSA-N
XLogP0.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.61
LogP ≤ 50.93
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 methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate (CID 25247775) is methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate is COC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
The InChIKey is ATSYZMHCCKREQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O4/c1-4-6(8)7(11(13)14)9-10(4)3-5(12)15-2/h3H2,1-2H3.
What are the key properties of methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate?
methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate has a molecular weight of 233.61 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 25247775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).