5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one

C13H20F2N2O — CID 169249012

IUPAC5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(C2CCC(F)(F)CC2)C(=O)C1
InChIInChI=1S/C13H20F2N2O/c1-12(2,3)10-8-11(18)17(16-10)9-4-6-13(14,15)7-5-9/h9H,4-8H2,1-3H3
InChIKeyNIOBMSHNIQVPAT-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.20
Rot. Bonds1

About 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one

5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one (PubChem CID 169249012) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one
PubChem CID169249012
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(C2CCC(F)(F)CC2)C(=O)C1
InChIInChI=1S/C13H20F2N2O/c1-12(2,3)10-8-11(18)17(16-10)9-4-6-13(14,15)7-5-9/h9H,4-8H2,1-3H3
InChIKeyNIOBMSHNIQVPAT-UHFFFAOYSA-N
XLogP3.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one (CID 169249012) is 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one is CC(C)(C)C1=NN(C2CCC(F)(F)CC2)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one?
The InChIKey is NIOBMSHNIQVPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-12(2,3)10-8-11(18)17(16-10)9-4-6-13(14,15)7-5-9/h9H,4-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one?
5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one has a molecular weight of 258.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4,4-difluorocyclohexyl)-4H-pyrazol-3-one is sourced from PubChem (CID 169249012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).