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

C9H14F2N2 — CID 161257084

IUPAC3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole
SMILESCc1cn(C(F)F)nc1C(C)(C)C
InChIInChI=1S/C9H14F2N2/c1-6-5-13(8(10)11)12-7(6)9(2,3)4/h5,8H,1-4H3
InChIKeyURFOPXPDKFUBQW-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.88
Rot. Bonds1

About 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole

3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole (PubChem CID 161257084) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole
PubChem CID161257084
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole
SMILESCc1cn(C(F)F)nc1C(C)(C)C
InChIInChI=1S/C9H14F2N2/c1-6-5-13(8(10)11)12-7(6)9(2,3)4/h5,8H,1-4H3
InChIKeyURFOPXPDKFUBQW-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-(difluoromethyl)-4-methylpyrazole?
The IUPAC name of 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole (CID 161257084) is 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole.
What is the SMILES notation for 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole?
The canonical SMILES for 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole is Cc1cn(C(F)F)nc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole?
The InChIKey is URFOPXPDKFUBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-6-5-13(8(10)11)12-7(6)9(2,3)4/h5,8H,1-4H3.
What are the key properties of 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole?
3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole has a molecular weight of 188.22 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(difluoromethyl)-4-methylpyrazole is sourced from PubChem (CID 161257084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).