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

C22H24N4O5 — CID 54396509

IUPACmethyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2c(c(C3CCCC(=O)C3)nn2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O5/c1-12-17(22(28)31-3)18(13-6-4-8-15(10-13)26(29)30)19-20(24-25(2)21(19)23-12)14-7-5-9-16(27)11-14/h4,6,8,10,14,17-18H,5,7,9,11H2,1-3H3
InChIKeyVKIRCZJJRLTHDO-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.58
Rot. Bonds4

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

methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 54396509) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID54396509
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Namemethyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2c(c(C3CCCC(=O)C3)nn2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O5/c1-12-17(22(28)31-3)18(13-6-4-8-15(10-13)26(29)30)19-20(24-25(2)21(19)23-12)14-7-5-9-16(27)11-14/h4,6,8,10,14,17-18H,5,7,9,11H2,1-3H3
InChIKeyVKIRCZJJRLTHDO-UHFFFAOYSA-N
XLogP3.58
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.58
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'}

Analyze methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(pyrrolidin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 54245140
3-O-methyl 5-O-[[(2R)-oxolan-2-yl]methyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7309549
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
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-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
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
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
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-[(3,4-dimethoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54250444

Frequently Asked Questions

What is the IUPAC name of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 54396509) is methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is COC(=O)C1C(C)=Nc2c(c(C3CCCC(=O)C3)nn2C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is VKIRCZJJRLTHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-12-17(22(28)31-3)18(13-6-4-8-15(10-13)26(29)30)19-20(24-25(2)21(19)23-12)14-7-5-9-16(27)11-14/h4,6,8,10,14,17-18H,5,7,9,11H2,1-3H3.
What are the key properties of methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
methyl 1,6-dimethyl-4-(3-nitrophenyl)-3-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 3.58, 4 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-(3-oxocyclohexyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54396509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).