3-tert-butyl-1-(2,2-difluoroethyl)pyrazole

C9H14F2N2 — CID 154655757

IUPAC3-tert-butyl-1-(2,2-difluoroethyl)pyrazole
SMILESCC(C)(C)c1ccn(CC(F)F)n1
InChIInChI=1S/C9H14F2N2/c1-9(2,3)7-4-5-13(12-7)6-8(10)11/h4-5,8H,6H2,1-3H3
InChIKeyPZEAWKOAPFZZHN-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.45
Rot. Bonds2

About 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole

3-tert-butyl-1-(2,2-difluoroethyl)pyrazole (PubChem CID 154655757) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(2,2-difluoroethyl)pyrazole
PubChem CID154655757
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name3-tert-butyl-1-(2,2-difluoroethyl)pyrazole
SMILESCC(C)(C)c1ccn(CC(F)F)n1
InChIInChI=1S/C9H14F2N2/c1-9(2,3)7-4-5-13(12-7)6-8(10)11/h4-5,8H,6H2,1-3H3
InChIKeyPZEAWKOAPFZZHN-UHFFFAOYSA-N
XLogP2.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole?
The IUPAC name of 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole (CID 154655757) is 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole is CC(C)(C)c1ccn(CC(F)F)n1.
What is the InChIKey of 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole?
The InChIKey is PZEAWKOAPFZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-9(2,3)7-4-5-13(12-7)6-8(10)11/h4-5,8H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole?
3-tert-butyl-1-(2,2-difluoroethyl)pyrazole has a molecular weight of 188.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole is sourced from PubChem (CID 154655757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).