2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one

C8H12F2N2O — CID 66021064

IUPAC2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C8H12F2N2O/c1-8(2,3)12-6(13)4-5(11-12)7(9)10/h4,7,11H,1-3H3
InChIKeyFVAJQTUXXJMDIF-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.87
Rot. Bonds1

About 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one

2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one (PubChem CID 66021064) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one
PubChem CID66021064
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)n1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C8H12F2N2O/c1-8(2,3)12-6(13)4-5(11-12)7(9)10/h4,7,11H,1-3H3
InChIKeyFVAJQTUXXJMDIF-UHFFFAOYSA-N
XLogP1.87
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one (CID 66021064) is 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one is CC(C)(C)n1[nH]c(C(F)F)cc1=O.
What is the InChIKey of 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one?
The InChIKey is FVAJQTUXXJMDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O/c1-8(2,3)12-6(13)4-5(11-12)7(9)10/h4,7,11H,1-3H3.
What are the key properties of 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one?
2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one has a molecular weight of 190.19 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(difluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66021064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).