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

C12H13F3N6O3 — CID 19524278

IUPAC2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H13F3N6O3/c1-7-10(21(23)24)11(12(13,14)15)18-20(7)6-9(22)16-3-8-4-17-19(2)5-8/h4-5H,3,6H2,1-2H3,(H,16,22)
InChIKeyRAKMENODWBOJED-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.17
Rot. Bonds5

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

2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (PubChem CID 19524278) has the molecular formula C12H13F3N6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
PubChem CID19524278
Molecular FormulaC12H13F3N6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NCc1cnn(C)c1
InChIInChI=1S/C12H13F3N6O3/c1-7-10(21(23)24)11(12(13,14)15)18-20(7)6-9(22)16-3-8-4-17-19(2)5-8/h4-5H,3,6H2,1-2H3,(H,16,22)
InChIKeyRAKMENODWBOJED-UHFFFAOYSA-N
XLogP1.17
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.17
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 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide (CID 19524278) is 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NCc1cnn(C)c1.
What is the InChIKey of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
The InChIKey is RAKMENODWBOJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O3/c1-7-10(21(23)24)11(12(13,14)15)18-20(7)6-9(22)16-3-8-4-17-19(2)5-8/h4-5H,3,6H2,1-2H3,(H,16,22).
What are the key properties of 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide?
2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide has a molecular weight of 346.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 19524278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).