2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

C13H13F5N6O — CID 119055937

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C13H13F5N6O/c1-6-7(13(18)23(2)21-6)4-19-20-10(25)5-24-9(12(16)17)3-8(22-24)11(14)15/h3-4,11-12H,5H2,1-2H3,(H,20,25)/b19-4+
InChIKeyYIPLSCJFDWZNJE-RMOCHZDMSA-N
MW364.28 g/mol
LogP2.09
Rot. Bonds6

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 119055937) has the molecular formula C13H13F5N6O and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID119055937
Molecular FormulaC13H13F5N6O
Molecular Weight364.28 g/mol
Exact Mass364.11
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C13H13F5N6O/c1-6-7(13(18)23(2)21-6)4-19-20-10(25)5-24-9(12(16)17)3-8(22-24)11(14)15/h3-4,11-12H,5H2,1-2H3,(H,20,25)/b19-4+
InChIKeyYIPLSCJFDWZNJE-RMOCHZDMSA-N
XLogP2.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 119055937) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(C)c(F)c1/C=N/NC(=O)Cn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is YIPLSCJFDWZNJE-RMOCHZDMSA-N. The full InChI is InChI=1S/C13H13F5N6O/c1-6-7(13(18)23(2)21-6)4-19-20-10(25)5-24-9(12(16)17)3-8(22-24)11(14)15/h3-4,11-12H,5H2,1-2H3,(H,20,25)/b19-4+.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 364.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 119055937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).