methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate

C10H7ClN4O4 — CID 114403069

IUPACmethyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(-n2cc(Cl)cn2)n1
InChIInChI=1S/C10H7ClN4O4/c1-19-10(16)7-2-3-8(15(17)18)9(13-7)14-5-6(11)4-12-14/h2-5H,1H3
InChIKeyVFYYEXTVDZHYSP-UHFFFAOYSA-N
MW282.64 g/mol
LogP1.62
Rot. Bonds3

About methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate

methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate (PubChem CID 114403069) has the molecular formula C10H7ClN4O4 and a molecular weight of 282.64 g/mol. Its IUPAC name is methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
PubChem CID114403069
Molecular FormulaC10H7ClN4O4
Molecular Weight282.64 g/mol
Exact Mass282.02
IUPAC Namemethyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(-n2cc(Cl)cn2)n1
InChIInChI=1S/C10H7ClN4O4/c1-19-10(16)7-2-3-8(15(17)18)9(13-7)14-5-6(11)4-12-14/h2-5H,1H3
InChIKeyVFYYEXTVDZHYSP-UHFFFAOYSA-N
XLogP1.62
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 51.62
H-Bond Donors ≤ 50
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

methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
methyl 6-(3,3-dimethylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114404314
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103356433
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
methyl 6-(2-carbamoylpyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403552
methyl 6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-2-carboxylate
CID 114403655
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
methyl 6-(3-methoxypropoxy)-5-nitropyridine-2-carboxylate
CID 114403240

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate (CID 114403069) is methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(-n2cc(Cl)cn2)n1.
What is the InChIKey of methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate?
The InChIKey is VFYYEXTVDZHYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4/c1-19-10(16)7-2-3-8(15(17)18)9(13-7)14-5-6(11)4-12-14/h2-5H,1H3.
What are the key properties of methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate?
methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate has a molecular weight of 282.64 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chloropyrazol-1-yl)-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).