2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one

C7H9F3N2O — CID 15144917

IUPAC2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H9F3N2O/c1-4(2)12-6(13)3-5(11-12)7(8,9)10/h3-4,11H,1-2H3
InChIKeyHHHOOBZJZHNCLF-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.78
Rot. Bonds1

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

2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 15144917) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID15144917
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H9F3N2O/c1-4(2)12-6(13)3-5(11-12)7(8,9)10/h3-4,11H,1-2H3
InChIKeyHHHOOBZJZHNCLF-UHFFFAOYSA-N
XLogP1.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 15144917) is 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one is CC(C)n1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is HHHOOBZJZHNCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-4(2)12-6(13)3-5(11-12)7(8,9)10/h3-4,11H,1-2H3.
What are the key properties of 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 194.16 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 15144917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).