3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide

C17H20F3N3O — CID 42686494

IUPAC3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide
SMILESCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C17H20F3N3O/c1-10-14(21-13(24)9-16(2,3)4)15(23-22-10)11-5-7-12(8-6-11)17(18,19)20/h5-8H,9H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyQSSFIWJETWMNRE-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.78
Rot. Bonds3

About 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide

3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide (PubChem CID 42686494) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide
PubChem CID42686494
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide
SMILESCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C17H20F3N3O/c1-10-14(21-13(24)9-16(2,3)4)15(23-22-10)11-5-7-12(8-6-11)17(18,19)20/h5-8H,9H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyQSSFIWJETWMNRE-UHFFFAOYSA-N
XLogP4.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide (CID 42686494) is 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide is Cc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
The InChIKey is QSSFIWJETWMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-10-14(21-13(24)9-16(2,3)4)15(23-22-10)11-5-7-12(8-6-11)17(18,19)20/h5-8H,9H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide?
3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide has a molecular weight of 339.36 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]butanamide is sourced from PubChem (CID 42686494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).