3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid

C22H26N4O4 — CID 135726301

IUPAC3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)c2c(C3CCCCCC3)nn(C)c2N1
InChIInChI=1S/C22H26N4O4/c1-13-17(22(27)28)18(15-10-7-11-16(12-15)26(29)30)19-20(24-25(2)21(19)23-13)14-8-5-3-4-6-9-14/h7,10-12,14,18,23H,3-6,8-9H2,1-2H3,(H,27,28)
InChIKeyFSRMERPHDOZJPL-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.68
Rot. Bonds4

About 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid

3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid (PubChem CID 135726301) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid
PubChem CID135726301
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)c2c(C3CCCCCC3)nn(C)c2N1
InChIInChI=1S/C22H26N4O4/c1-13-17(22(27)28)18(15-10-7-11-16(12-15)26(29)30)19-20(24-25(2)21(19)23-13)14-8-5-3-4-6-9-14/h7,10-12,14,18,23H,3-6,8-9H2,1-2H3,(H,27,28)
InChIKeyFSRMERPHDOZJPL-UHFFFAOYSA-N
XLogP4.68
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid
CID 23183510
2,5-dimethylpyrazol-3-amine;methyl 1,3,6-trimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 160717521
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
4-methoxy-7-methyl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 21298151
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
CID 70040968
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
(3-nitrophenyl)cycloheptane
CID 142001294
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
CID 20548335
methyl 1,6-dimethyl-3-(4-methylcyclohexyl)-4-(3-nitrophenyl)-4,5-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 54359759
5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 123133889

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid (CID 135726301) is 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)c2c(C3CCCCCC3)nn(C)c2N1.
What is the InChIKey of 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid?
The InChIKey is FSRMERPHDOZJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-17(22(27)28)18(15-10-7-11-16(12-15)26(29)30)19-20(24-25(2)21(19)23-13)14-8-5-3-4-6-9-14/h7,10-12,14,18,23H,3-6,8-9H2,1-2H3,(H,27,28).
What are the key properties of 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid?
3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1,6-dimethyl-4-(3-nitrophenyl)-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 135726301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).