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

C23H28N4O4 — CID 54359759

IUPACmethyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2c(c(C3CCC(C)CC3)nn2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O4/c1-13-8-10-15(11-9-13)21-20-19(16-6-5-7-17(12-16)27(29)30)18(23(28)31-4)14(2)24-22(20)26(3)25-21/h5-7,12-13,15,18-19H,8-11H2,1-4H3
InChIKeyULRKUMGTTDCAAU-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.65
Rot. Bonds4

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

methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 54359759) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID54359759
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namemethyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCOC(=O)C1C(C)=Nc2c(c(C3CCC(C)CC3)nn2C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O4/c1-13-8-10-15(11-9-13)21-20-19(16-6-5-7-17(12-16)27(29)30)18(23(28)31-4)14(2)24-22(20)26(3)25-21/h5-7,12-13,15,18-19H,8-11H2,1-4H3
InChIKeyULRKUMGTTDCAAU-UHFFFAOYSA-N
XLogP4.65
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 54359759) is methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is COC(=O)C1C(C)=Nc2c(c(C3CCC(C)CC3)nn2C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is ULRKUMGTTDCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-13-8-10-15(11-9-13)21-20-19(16-6-5-7-17(12-16)27(29)30)18(23(28)31-4)14(2)24-22(20)26(3)25-21/h5-7,12-13,15,18-19H,8-11H2,1-4H3.
What are the key properties of methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54359759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).