6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C9H5N7O4 — CID 4913192

IUPAC6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1
InChIInChI=1S/C9H5N7O4/c17-8(18)7-12-9-10-1-5(3-15(9)13-7)14-4-6(2-11-14)16(19)20/h1-4H,(H,17,18)
InChIKeyNBGMDPKWWSRFIK-UHFFFAOYSA-N
MW275.18 g/mol
LogP-0.08
Rot. Bonds3

About 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 4913192) has the molecular formula C9H5N7O4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID4913192
Molecular FormulaC9H5N7O4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1
InChIInChI=1S/C9H5N7O4/c17-8(18)7-12-9-10-1-5(3-15(9)13-7)14-4-6(2-11-14)16(19)20/h1-4H,(H,17,18)
InChIKeyNBGMDPKWWSRFIK-UHFFFAOYSA-N
XLogP-0.08
TPSA141.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-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

3-Nitro-6-(4-nitropyrazolyl)-8-hydropyrazolo[1,5-a]pyrimidine
CID 1722268
Butyl 6-nitro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2058811
6-(4-Nitropyrazolyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine
CID 2979334
6-(4-Nitropyrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 3114904
6-Nitro-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 1204689
Methyl 6-(4-nitropyrazolyl)-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxyl ate
CID 1255619
Ethyl 6-nitro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 1378895
6-(4-Nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7034728
6-(4-Nitropyrazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 7201042
N-butyl[6-(4-nitropyrazolyl)(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl)]carb oxamide
CID 17386808
Propyl 6-nitro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 30842140
3-Methylbutyl 6-nitro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 51055994

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 4913192) is 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1.
What is the InChIKey of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is NBGMDPKWWSRFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N7O4/c17-8(18)7-12-9-10-1-5(3-15(9)13-7)14-4-6(2-11-14)16(19)20/h1-4H,(H,17,18).
What are the key properties of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 275.18 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 4913192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).