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

C13H14F4N6O — CID 119055902

IUPACN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C13H14F4N6O/c1-7-4-10(13(15,16)17)21-23(7)6-11(24)19-18-5-9-8(2)20-22(3)12(9)14/h4-5H,6H2,1-3H3,(H,19,24)/b18-5+
InChIKeySMADRXAXSCDOKQ-BLLMUTORSA-N
MW346.29 g/mol
LogP1.54
Rot. Bonds4

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

N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 119055902) has the molecular formula C13H14F4N6O and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID119055902
Molecular FormulaC13H14F4N6O
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)Cn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C13H14F4N6O/c1-7-4-10(13(15,16)17)21-23(7)6-11(24)19-18-5-9-8(2)20-22(3)12(9)14/h4-5H,6H2,1-3H3,(H,19,24)/b18-5+
InChIKeySMADRXAXSCDOKQ-BLLMUTORSA-N
XLogP1.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.54
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 N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 119055902) is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1nn(C)c(F)c1/C=N/NC(=O)Cn1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is SMADRXAXSCDOKQ-BLLMUTORSA-N. The full InChI is InChI=1S/C13H14F4N6O/c1-7-4-10(13(15,16)17)21-23(7)6-11(24)19-18-5-9-8(2)20-22(3)12(9)14/h4-5H,6H2,1-3H3,(H,19,24)/b18-5+.
What are the key properties of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 346.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 119055902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).