N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C17H20F3N3O — CID 47077374

IUPACN-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)C(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H20F3N3O/c1-10(2)16(24)21-9-13-5-6-14(8-15(13)17(18,19)20)23-12(4)7-11(3)22-23/h5-8,10H,9H2,1-4H3,(H,21,24)
InChIKeyPLEFVUKWUMUTDH-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.78
Rot. Bonds4

About N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 47077374) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID47077374
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC NameN-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)C(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H20F3N3O/c1-10(2)16(24)21-9-13-5-6-14(8-15(13)17(18,19)20)23-12(4)7-11(3)22-23/h5-8,10H,9H2,1-4H3,(H,21,24)
InChIKeyPLEFVUKWUMUTDH-UHFFFAOYSA-N
XLogP3.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 47077374) is N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is Cc1cc(C)n(-c2ccc(CNC(=O)C(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is PLEFVUKWUMUTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-10(2)16(24)21-9-13-5-6-14(8-15(13)17(18,19)20)23-12(4)7-11(3)22-23/h5-8,10H,9H2,1-4H3,(H,21,24).
What are the key properties of N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 339.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 47077374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).