5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid

C15H14N4O7 — CID 70092829

IUPAC5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid
SMILESCC1Nc2cc(=O)n(C(=O)O)n2C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C15H14N4O7/c1-7-12(14(21)22)13(8-3-2-4-9(5-8)19(25)26)17-10(16-7)6-11(20)18(17)15(23)24/h2-7,12-13,16H,1H3,(H,21,22)(H,23,24)
InChIKeySOKTXKOQWTYFGX-UHFFFAOYSA-N
MW362.30 g/mol
LogP1.19
Rot. Bonds3

About 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid

5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid (PubChem CID 70092829) has the molecular formula C15H14N4O7 and a molecular weight of 362.30 g/mol. Its IUPAC name is 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid
PubChem CID70092829
Molecular FormulaC15H14N4O7
Molecular Weight362.30 g/mol
Exact Mass362.09
IUPAC Name5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid
SMILESCC1Nc2cc(=O)n(C(=O)O)n2C(c2cccc([N+](=O)[O-])c2)C1C(=O)O
InChIInChI=1S/C15H14N4O7/c1-7-12(14(21)22)13(8-3-2-4-9(5-8)19(25)26)17-10(16-7)6-11(20)18(17)15(23)24/h2-7,12-13,16H,1H3,(H,21,22)(H,23,24)
InChIKeySOKTXKOQWTYFGX-UHFFFAOYSA-N
XLogP1.19
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.19
H-Bond Donors ≤ 53
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 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic 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

(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
3-ethyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
CID 57041012
3-(3-nitrophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 174402699
(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
CID 87616790
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
CID 57214047
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
(4S)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3-carboxylic acid
CID 88690075
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid?
The IUPAC name of 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid (CID 70092829) is 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid.
What is the SMILES notation for 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid?
The canonical SMILES for 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid is CC1Nc2cc(=O)n(C(=O)O)n2C(c2cccc([N+](=O)[O-])c2)C1C(=O)O.
What is the InChIKey of 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid?
The InChIKey is SOKTXKOQWTYFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O7/c1-7-12(14(21)22)13(8-3-2-4-9(5-8)19(25)26)17-10(16-7)6-11(20)18(17)15(23)24/h2-7,12-13,16H,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid?
5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid has a molecular weight of 362.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-nitrophenyl)-2-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-1,6-dicarboxylic acid is sourced from PubChem (CID 70092829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).