4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C17H15N7O4 — CID 68518703

IUPAC4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESNc1ncnc2c(C3=CCN(C(=O)O)CC3)nn(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C17H15N7O4/c18-16-15-14(19-9-20-16)13(10-5-7-22(8-6-10)17(25)26)21-23(15)11-1-3-12(4-2-11)24(27)28/h1-5,9H,6-8H2,(H,25,26)(H2,18,19,20)
InChIKeyXUQGUAGHLNFHBB-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.07
Rot. Bonds3

About 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 68518703) has the molecular formula C17H15N7O4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID68518703
Molecular FormulaC17H15N7O4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESNc1ncnc2c(C3=CCN(C(=O)O)CC3)nn(-c3ccc([N+](=O)[O-])cc3)c12
InChIInChI=1S/C17H15N7O4/c18-16-15-14(19-9-20-16)13(10-5-7-22(8-6-10)17(25)26)21-23(15)11-1-3-12(4-2-11)24(27)28/h1-5,9H,6-8H2,(H,25,26)(H2,18,19,20)
InChIKeyXUQGUAGHLNFHBB-UHFFFAOYSA-N
XLogP2.07
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
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 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid 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

5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
7-[(4-nitrophenyl)methyl]purin-6-amine
CID 12814942
2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 159583523
4-(5-amino-1H-indazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 66958163
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
CID 123516938
5-amino-1-(4-nitrophenyl)imidazole-4-carboxamide
CID 141054200
4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
4-(3-amino-6-chloropyridazin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175122167
5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 63353804
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 68518703) is 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Nc1ncnc2c(C3=CCN(C(=O)O)CC3)nn(-c3ccc([N+](=O)[O-])cc3)c12.
What is the InChIKey of 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is XUQGUAGHLNFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O4/c18-16-15-14(19-9-20-16)13(10-5-7-22(8-6-10)17(25)26)21-23(15)11-1-3-12(4-2-11)24(27)28/h1-5,9H,6-8H2,(H,25,26)(H2,18,19,20).
What are the key properties of 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 381.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-1-(4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 68518703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).