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

C10H7N7O4 — CID 1255619

IUPACmethyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1
InChIInChI=1S/C10H7N7O4/c1-21-9(18)8-13-10-11-2-6(4-16(10)14-8)15-5-7(3-12-15)17(19)20/h2-5H,1H3
InChIKeyKDGCLACZYHKBCJ-UHFFFAOYSA-N
MW289.21 g/mol
LogP0.00
Rot. Bonds3

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

methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 1255619) has the molecular formula C10H7N7O4 and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID1255619
Molecular FormulaC10H7N7O4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Namemethyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1
InChIInChI=1S/C10H7N7O4/c1-21-9(18)8-13-10-11-2-6(4-16(10)14-8)15-5-7(3-12-15)17(19)20/h2-5H,1H3
InChIKeyKDGCLACZYHKBCJ-UHFFFAOYSA-N
XLogP0.00
TPSA130.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.00
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 methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 1255619) is methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1.
What is the InChIKey of methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KDGCLACZYHKBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N7O4/c1-21-9(18)8-13-10-11-2-6(4-16(10)14-8)15-5-7(3-12-15)17(19)20/h2-5H,1H3.
What are the key properties of methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 289.21 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 1255619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).