methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C21H25N5O4 — CID 54245140

IUPACmethyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2c(c(CN3CCCC3)nn2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O4/c1-13-17(21(27)30-3)18(14-7-6-8-15(11-14)26(28)29)19-16(12-25-9-4-5-10-25)23-24(2)20(19)22-13/h6-8,11,17-18H,4-5,9-10,12H2,1-3H3
InChIKeyQSSWXKAOGNQAFD-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.95
Rot. Bonds5

About methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 54245140) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID54245140
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2c(c(CN3CCCC3)nn2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H25N5O4/c1-13-17(21(27)30-3)18(14-7-6-8-15(11-14)26(28)29)19-16(12-25-9-4-5-10-25)23-24(2)20(19)22-13/h6-8,11,17-18H,4-5,9-10,12H2,1-3H3
InChIKeyQSSWXKAOGNQAFD-UHFFFAOYSA-N
XLogP2.95
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.95
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 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 54359759
methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 54396509
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
5-O-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54463751
3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54365507
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54017976
5-O-[1-[3,3-bis(4-fluorophenyl)propyl]-3-methylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 123429197
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167

Frequently Asked Questions

What is the IUPAC name of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 54245140) is methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is COC(=O)C1C(C)=Nc2c(c(CN3CCCC3)nn2C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is QSSWXKAOGNQAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-13-17(21(27)30-3)18(14-7-6-8-15(11-14)26(28)29)19-16(12-25-9-4-5-10-25)23-24(2)20(19)22-13/h6-8,11,17-18H,4-5,9-10,12H2,1-3H3.
What are the key properties of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54245140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).