2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide

C12H18ClF3N4O — CID 75453326

IUPAC2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cc1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C12H18ClF3N4O/c1-7(2)17-9(21)6-19(3)5-8-10(12(14,15)16)18-20(4)11(8)13/h7H,5-6H2,1-4H3,(H,17,21)
InChIKeyINRZACXXYBDAGO-UHFFFAOYSA-N
MW326.75 g/mol
LogP2.05
Rot. Bonds5

About 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide

2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 75453326) has the molecular formula C12H18ClF3N4O and a molecular weight of 326.75 g/mol. Its IUPAC name is 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID75453326
Molecular FormulaC12H18ClF3N4O
Molecular Weight326.75 g/mol
Exact Mass326.11
IUPAC Name2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cc1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C12H18ClF3N4O/c1-7(2)17-9(21)6-19(3)5-8-10(12(14,15)16)18-20(4)11(8)13/h7H,5-6H2,1-4H3,(H,17,21)
InChIKeyINRZACXXYBDAGO-UHFFFAOYSA-N
XLogP2.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide (CID 75453326) is 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)Cc1c(C(F)(F)F)nn(C)c1Cl.
What is the InChIKey of 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is INRZACXXYBDAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF3N4O/c1-7(2)17-9(21)6-19(3)5-8-10(12(14,15)16)18-20(4)11(8)13/h7H,5-6H2,1-4H3,(H,17,21).
What are the key properties of 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide?
2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 326.75 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 75453326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).