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

C13H15F3N6O3 — CID 19524265

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCn1cc(CNC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C13H15F3N6O3/c1-3-20-6-9(5-18-20)4-17-10(23)7-21-8(2)11(22(24)25)12(19-21)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,23)
InChIKeyZHUWTOSPCSZRLU-UHFFFAOYSA-N
MW360.30 g/mol
LogP1.65
Rot. Bonds6

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

N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524265) has the molecular formula C13H15F3N6O3 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524265
Molecular FormulaC13H15F3N6O3
Molecular Weight360.30 g/mol
Exact Mass360.12
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCn1cc(CNC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C13H15F3N6O3/c1-3-20-6-9(5-18-20)4-17-10(23)7-21-8(2)11(22(24)25)12(19-21)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,23)
InChIKeyZHUWTOSPCSZRLU-UHFFFAOYSA-N
XLogP1.65
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.65
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-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524265) is N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCn1cc(CNC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZHUWTOSPCSZRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O3/c1-3-20-6-9(5-18-20)4-17-10(23)7-21-8(2)11(22(24)25)12(19-21)13(14,15)16/h5-6H,3-4,7H2,1-2H3,(H,17,23).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(1-ethylpyrazol-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 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).