2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H13F3N2O — CID 66020679

IUPAC2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)CCn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C9H13F3N2O/c1-6(2)3-4-14-8(15)5-7(13-14)9(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyJOUYFRJMSJGLHA-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.24
Rot. Bonds3

About 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66020679) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66020679
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)CCn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C9H13F3N2O/c1-6(2)3-4-14-8(15)5-7(13-14)9(10,11)12/h5-6,13H,3-4H2,1-2H3
InChIKeyJOUYFRJMSJGLHA-UHFFFAOYSA-N
XLogP2.24
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66020679) is 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is CC(C)CCn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is JOUYFRJMSJGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6(2)3-4-14-8(15)5-7(13-14)9(10,11)12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 222.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).