5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

C16H16N4O5 — CID 110459215

IUPAC5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCc2c(c(C(=O)O)nn2-c2ccc(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H16N4O5/c1-9-3-4-13(14(7-9)20(24)25)19-12-5-6-18(10(2)21)8-11(12)15(17-19)16(22)23/h3-4,7H,5-6,8H2,1-2H3,(H,22,23)
InChIKeyPTUWKMVWGOEMFM-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.69
Rot. Bonds3

About 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 110459215) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID110459215
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCc2c(c(C(=O)O)nn2-c2ccc(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H16N4O5/c1-9-3-4-13(14(7-9)20(24)25)19-12-5-6-18(10(2)21)8-11(12)15(17-19)16(22)23/h3-4,7H,5-6,8H2,1-2H3,(H,22,23)
InChIKeyPTUWKMVWGOEMFM-UHFFFAOYSA-N
XLogP1.69
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
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

5-acetyl-1-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82588865
1-(4-methyl-2-nitrophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43381154
2-(5-acetyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82588802
5-methyl-1-(4-methyl-2-nitrophenyl)pyrazol-3-amine
CID 50999986
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111
1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82587224
5-acetyl-1-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82588832
1-(2-chloro-4-methylphenyl)-5-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 61295866
1-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974044
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
2-[1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 64616650

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 110459215) is 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is CC(=O)N1CCc2c(c(C(=O)O)nn2-c2ccc(C)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is PTUWKMVWGOEMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-9-3-4-13(14(7-9)20(24)25)19-12-5-6-18(10(2)21)8-11(12)15(17-19)16(22)23/h3-4,7H,5-6,8H2,1-2H3,(H,22,23).
What are the key properties of 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 110459215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).