4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C8H11F3N2O — CID 83398737

IUPAC4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C8H11F3N2O/c1-4(2)3-5-6(8(9,10)11)12-13-7(5)14/h4H,3H2,1-2H3,(H2,12,13,14)
InChIKeyYGMPGDZJSWAEAI-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.92
Rot. Bonds2

About 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 83398737) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID83398737
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C8H11F3N2O/c1-4(2)3-5-6(8(9,10)11)12-13-7(5)14/h4H,3H2,1-2H3,(H2,12,13,14)
InChIKeyYGMPGDZJSWAEAI-UHFFFAOYSA-N
XLogP1.92
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 83398737) is 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CC(C)Cc1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is YGMPGDZJSWAEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-4(2)3-5-6(8(9,10)11)12-13-7(5)14/h4H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 208.18 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 83398737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).