1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide

C17H20F3N3O — CID 123986868

IUPAC1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC(C)CCc1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c1-11(21-16(24)14-10-23(3)22-12(14)2)8-9-13-6-4-5-7-15(13)17(18,19)20/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)
InChIKeyMPHVEDGFHUEEHH-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.50
Rot. Bonds5

About 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide

1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide (PubChem CID 123986868) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide
PubChem CID123986868
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NC(C)CCc1ccccc1C(F)(F)F
InChIInChI=1S/C17H20F3N3O/c1-11(21-16(24)14-10-23(3)22-12(14)2)8-9-13-6-4-5-7-15(13)17(18,19)20/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)
InChIKeyMPHVEDGFHUEEHH-UHFFFAOYSA-N
XLogP3.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide (CID 123986868) is 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NC(C)CCc1ccccc1C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide?
The InChIKey is MPHVEDGFHUEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-11(21-16(24)14-10-23(3)22-12(14)2)8-9-13-6-4-5-7-15(13)17(18,19)20/h4-7,10-11H,8-9H2,1-3H3,(H,21,24).
What are the key properties of 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide?
1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[4-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 123986868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).