methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate

C21H16N4O5 — CID 66496070

IUPACmethyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)cc2c(=O)n(-c3ccccc3C)nc1-2
InChIInChI=1S/C21H16N4O5/c1-13-6-3-4-9-18(13)24-20(26)16-11-23(12-17(19(16)22-24)21(27)30-2)14-7-5-8-15(10-14)25(28)29/h3-12H,1-2H3
InChIKeyOFSIHRDOPFHVEY-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate

methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 66496070) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID66496070
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Namemethyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)cc2c(=O)n(-c3ccccc3C)nc1-2
InChIInChI=1S/C21H16N4O5/c1-13-6-3-4-9-18(13)24-20(26)16-11-23(12-17(19(16)22-24)21(27)30-2)14-7-5-8-15(10-14)25(28)29/h3-12H,1-2H3
InChIKeyOFSIHRDOPFHVEY-UHFFFAOYSA-N
XLogP3.13
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(1H-benzimidazol-2-yl)-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496115
methyl 5-(3-methoxyphenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495889
methyl 5-(2-fluorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495772
methyl 5-(4-chlorophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495853
methyl 5-(3-chloro-2-methylphenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495824
methyl 5-(4-acetamidophenyl)-2-(3-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495921
methyl 5-[2-(4-methoxyphenyl)ethyl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496128
methyl 5-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 82017609
methyl 2-(2-methylphenyl)-3-oxo-5-(pyridin-2-ylmethyl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496229
methyl 5-[(4-methoxyphenyl)methyl]-2-(2-methylphenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496222
methyl 3-oxo-2-phenyl-5-(1H-1,2,4-triazol-5-yl)pyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495608
methyl 2-(2-methylphenyl)-5-(3-morpholin-4-ylpropyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate
CID 66496198

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate (CID 66496070) is methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)cc2c(=O)n(-c3ccccc3C)nc1-2.
What is the InChIKey of methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is OFSIHRDOPFHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-13-6-3-4-9-18(13)24-20(26)16-11-23(12-17(19(16)22-24)21(27)30-2)14-7-5-8-15(10-14)25(28)29/h3-12H,1-2H3.
What are the key properties of methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 404.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-oxopyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 66496070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).