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

C13H15F3N6O3 — CID 19524253

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(C)cc1CNC(=O)Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15F3N6O3/c1-7-9(5-20(3)18-7)4-17-10(23)6-21-8(2)11(22(24)25)12(19-21)13(14,15)16/h5H,4,6H2,1-3H3,(H,17,23)
InChIKeyAJGAMMBLYHRSKX-UHFFFAOYSA-N
MW360.30 g/mol
LogP1.48
Rot. Bonds5

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524253) has the molecular formula C13H15F3N6O3 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524253
Molecular FormulaC13H15F3N6O3
Molecular Weight360.30 g/mol
Exact Mass360.12
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1nn(C)cc1CNC(=O)Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15F3N6O3/c1-7-9(5-20(3)18-7)4-17-10(23)6-21-8(2)11(22(24)25)12(19-21)13(14,15)16/h5H,4,6H2,1-3H3,(H,17,23)
InChIKeyAJGAMMBLYHRSKX-UHFFFAOYSA-N
XLogP1.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524253) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1nn(C)cc1CNC(=O)Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is AJGAMMBLYHRSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O3/c1-7-9(5-20(3)18-7)4-17-10(23)6-21-8(2)11(22(24)25)12(19-21)13(14,15)16/h5H,4,6H2,1-3H3,(H,17,23).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 360.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).