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

C13H14N8O3 — CID 17386808

IUPACN-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1
InChIInChI=1S/C13H14N8O3/c1-2-3-4-14-12(22)11-17-13-15-5-9(7-20(13)18-11)19-8-10(6-16-19)21(23)24/h5-8H,2-4H2,1H3,(H,14,22)
InChIKeyRJKUUIDWWSLNFD-UHFFFAOYSA-N
MW330.31 g/mol
LogP0.75
Rot. Bonds6

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

N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 17386808) has the molecular formula C13H14N8O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID17386808
Molecular FormulaC13H14N8O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC NameN-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1
InChIInChI=1S/C13H14N8O3/c1-2-3-4-14-12(22)11-17-13-15-5-9(7-20(13)18-11)19-8-10(6-16-19)21(23)24/h5-8H,2-4H2,1H3,(H,14,22)
InChIKeyRJKUUIDWWSLNFD-UHFFFAOYSA-N
XLogP0.75
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 17386808) is N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCCCNC(=O)c1nc2ncc(-n3cc([N+](=O)[O-])cn3)cn2n1.
What is the InChIKey of N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RJKUUIDWWSLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O3/c1-2-3-4-14-12(22)11-17-13-15-5-9(7-20(13)18-11)19-8-10(6-16-19)21(23)24/h5-8H,2-4H2,1H3,(H,14,22).
What are the key properties of N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 330.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-nitropyrazol-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 17386808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).