N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C13H13FN10O3 — CID 171131026

About N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 171131026) has the molecular formula C13H13FN10O3 and a molecular weight of 376.31 g/mol. Its IUPAC name is N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 171131026
• Molecular Formula: C13H13FN10O3
• Molecular Weight: 376.31 g/mol
• Exact Mass: 376.12
• IUPAC Name: N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(C)c(F)c1C=NNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
• InChI: InChI=1S/C13H13FN10O3/c1-8-9(11(14)21(2)18-8)5-16-17-12(25)10-3-4-22(19-10)7-23-6-15-13(20-23)24(26)27/h3-6H,7H2,1-2H3,(H,17,25)
• InChIKey: XBIDFSRGMCDUJG-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 150.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.31
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 171131026) is N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1nn(C)c(F)c1C=NNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.

What is the InChIKey of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is XBIDFSRGMCDUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN10O3/c1-8-9(11(14)21(2)18-8)5-16-17-12(25)10-3-4-22(19-10)7-23-6-15-13(20-23)24(26)27/h3-6H,7H2,1-2H3,(H,17,25).

What are the key properties of N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 376.31 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 171131026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).