1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide

C10H13N7O3 — CID 19265794

IUPAC1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C10H13N7O3/c1-2-4-11-9(18)8-3-5-15(13-8)7-16-6-12-10(14-16)17(19)20/h3,5-6H,2,4,7H2,1H3,(H,11,18)
InChIKeyCJEYOWBNEVDOKW-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.03
Rot. Bonds6

About 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide

1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide (PubChem CID 19265794) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide
PubChem CID19265794
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide
SMILESCCCNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C10H13N7O3/c1-2-4-11-9(18)8-3-5-15(13-8)7-16-6-12-10(14-16)17(19)20/h3,5-6H,2,4,7H2,1H3,(H,11,18)
InChIKeyCJEYOWBNEVDOKW-UHFFFAOYSA-N
XLogP0.03
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.03
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide (CID 19265794) is 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide is CCCNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide?
The InChIKey is CJEYOWBNEVDOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-2-4-11-9(18)8-3-5-15(13-8)7-16-6-12-10(14-16)17(19)20/h3,5-6H,2,4,7H2,1H3,(H,11,18).
What are the key properties of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide?
1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide has a molecular weight of 279.26 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyrazole-3-carboxamide is sourced from PubChem (CID 19265794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).