methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate

C7H6ClN3O5 — CID 10060546

IUPACmethyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN3O5/c1-10-5(6(8)12)4(11(14)15)3(9-10)7(13)16-2/h1-2H3
InChIKeySGPJSXQFRSYVGA-UHFFFAOYSA-N
MW247.59 g/mol
LogP0.49
Rot. Bonds3

About methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate

methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate (PubChem CID 10060546) has the molecular formula C7H6ClN3O5 and a molecular weight of 247.59 g/mol. Its IUPAC name is methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
PubChem CID10060546
Molecular FormulaC7H6ClN3O5
Molecular Weight247.59 g/mol
Exact Mass247.00
IUPAC Namemethyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN3O5/c1-10-5(6(8)12)4(11(14)15)3(9-10)7(13)16-2/h1-2H3
InChIKeySGPJSXQFRSYVGA-UHFFFAOYSA-N
XLogP0.49
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.59
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate?
The IUPAC name of methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate (CID 10060546) is methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate?
The canonical SMILES for methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate is COC(=O)c1nn(C)c(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate?
The InChIKey is SGPJSXQFRSYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O5/c1-10-5(6(8)12)4(11(14)15)3(9-10)7(13)16-2/h1-2H3.
What are the key properties of methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate?
methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate has a molecular weight of 247.59 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 10060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).