2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H13F3N2O — CID 66020262

IUPAC2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(F)(F)F)c(C)c1=O
InChIInChI=1S/C9H13F3N2O/c1-3-4-5-14-8(15)6(2)7(13-14)9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyIPEGOWYFCWTIFG-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.30
Rot. Bonds3

About 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66020262) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66020262
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(C(F)(F)F)c(C)c1=O
InChIInChI=1S/C9H13F3N2O/c1-3-4-5-14-8(15)6(2)7(13-14)9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyIPEGOWYFCWTIFG-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66020262) is 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is CCCCn1[nH]c(C(F)(F)F)c(C)c1=O.
What is the InChIKey of 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is IPEGOWYFCWTIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-3-4-5-14-8(15)6(2)7(13-14)9(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 222.21 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).