1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole

C8H11ClF2N2 — CID 153449735

IUPAC1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole
SMILESCC(C)(C)n1ncc(Cl)c1C(F)F
InChIInChI=1S/C8H11ClF2N2/c1-8(2,3)13-6(7(10)11)5(9)4-12-13/h4,7H,1-3H3
InChIKeySTGGRMMUVGYPPZ-UHFFFAOYSA-N
MW208.64 g/mol
LogP3.23
Rot. Bonds1

About 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole

1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole (PubChem CID 153449735) has the molecular formula C8H11ClF2N2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole
PubChem CID153449735
Molecular FormulaC8H11ClF2N2
Molecular Weight208.64 g/mol
Exact Mass208.06
IUPAC Name1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole
SMILESCC(C)(C)n1ncc(Cl)c1C(F)F
InChIInChI=1S/C8H11ClF2N2/c1-8(2,3)13-6(7(10)11)5(9)4-12-13/h4,7H,1-3H3
InChIKeySTGGRMMUVGYPPZ-UHFFFAOYSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole (CID 153449735) is 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole is CC(C)(C)n1ncc(Cl)c1C(F)F.
What is the InChIKey of 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole?
The InChIKey is STGGRMMUVGYPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2N2/c1-8(2,3)13-6(7(10)11)5(9)4-12-13/h4,7H,1-3H3.
What are the key properties of 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole?
1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole has a molecular weight of 208.64 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-5-(difluoromethyl)pyrazole is sourced from PubChem (CID 153449735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).