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

C9H4N7O4- — CID 7034728

IUPAC6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
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)/p-1
InChIKeyNBGMDPKWWSRFIK-UHFFFAOYSA-M
MW274.18 g/mol
LogP-1.42
Rot. Bonds3

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

6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7034728) has the molecular formula C9H4N7O4- and a molecular weight of 274.18 g/mol. Its IUPAC name is 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7034728
Molecular FormulaC9H4N7O4-
Molecular Weight274.18 g/mol
Exact Mass274.03
IUPAC Name6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
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)/p-1
InChIKeyNBGMDPKWWSRFIK-UHFFFAOYSA-M
XLogP-1.42
TPSA144.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7034728) is 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate 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-carboxylate?
The InChIKey is NBGMDPKWWSRFIK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 274.18 g/mol, XLogP of -1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 10 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-carboxylate is sourced from PubChem (CID 7034728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).