5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole

C9H14F2N2 — CID 155787807

IUPAC5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole
SMILESCn1ncc(C(F)F)c1C(C)(C)C
InChIInChI=1S/C9H14F2N2/c1-9(2,3)7-6(8(10)11)5-12-13(7)4/h5,8H,1-4H3
InChIKeyPLXPUOAFGWVHIB-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.66
Rot. Bonds1

About 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole

5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole (PubChem CID 155787807) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole
PubChem CID155787807
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole
SMILESCn1ncc(C(F)F)c1C(C)(C)C
InChIInChI=1S/C9H14F2N2/c1-9(2,3)7-6(8(10)11)5-12-13(7)4/h5,8H,1-4H3
InChIKeyPLXPUOAFGWVHIB-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole?
The IUPAC name of 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole (CID 155787807) is 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole?
The canonical SMILES for 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole is Cn1ncc(C(F)F)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole?
The InChIKey is PLXPUOAFGWVHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-9(2,3)7-6(8(10)11)5-12-13(7)4/h5,8H,1-4H3.
What are the key properties of 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole?
5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole has a molecular weight of 188.22 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(difluoromethyl)-1-methylpyrazole is sourced from PubChem (CID 155787807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).