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

C15H13F3N4O — CID 714821

IUPACN-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H13F3N4O/c1-10-8-13(15(16,17)18)21-22(10)9-14(23)20-12-4-2-11(3-5-12)6-7-19/h2-5,8H,6,9H2,1H3,(H,20,23)
InChIKeyNTUAKFMCZNEXBG-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.92
Rot. Bonds4

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

N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 714821) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID714821
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H13F3N4O/c1-10-8-13(15(16,17)18)21-22(10)9-14(23)20-12-4-2-11(3-5-12)6-7-19/h2-5,8H,6,9H2,1H3,(H,20,23)
InChIKeyNTUAKFMCZNEXBG-UHFFFAOYSA-N
XLogP2.92
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 714821) is N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NTUAKFMCZNEXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-10-8-13(15(16,17)18)21-22(10)9-14(23)20-12-4-2-11(3-5-12)6-7-19/h2-5,8H,6,9H2,1H3,(H,20,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 322.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 714821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).