4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C16H17F3N2O2 — CID 10829962

IUPAC4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)C(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)13(22)10-6-4-9(5-7-10)8-11-12(16(17,18)19)20-21-14(11)23/h4-7H,8H2,1-3H3,(H2,20,21,23)
InChIKeyPLAQPIQUXHFVEQ-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.54
Rot. Bonds3

About 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10829962) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10829962
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)C(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)13(22)10-6-4-9(5-7-10)8-11-12(16(17,18)19)20-21-14(11)23/h4-7H,8H2,1-3H3,(H2,20,21,23)
InChIKeyPLAQPIQUXHFVEQ-UHFFFAOYSA-N
XLogP3.54
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10829962) is 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CC(C)(C)C(=O)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is PLAQPIQUXHFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(2,3)13(22)10-6-4-9(5-7-10)8-11-12(16(17,18)19)20-21-14(11)23/h4-7H,8H2,1-3H3,(H2,20,21,23).
What are the key properties of 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 326.32 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10829962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).