1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole

C9H10F6N2 — CID 153449688

IUPAC1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)c(F)c1C(F)F
InChIInChI=1S/C9H10F6N2/c1-8(2,3)17-5(7(11)12)4(10)6(16-17)9(13,14)15/h7H,1-3H3
InChIKeyPKIPHFYTBMAMBU-UHFFFAOYSA-N
MW260.18 g/mol
LogP3.73
Rot. Bonds1

About 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole

1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole (PubChem CID 153449688) has the molecular formula C9H10F6N2 and a molecular weight of 260.18 g/mol. Its IUPAC name is 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
PubChem CID153449688
Molecular FormulaC9H10F6N2
Molecular Weight260.18 g/mol
Exact Mass260.07
IUPAC Name1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)c(F)c1C(F)F
InChIInChI=1S/C9H10F6N2/c1-8(2,3)17-5(7(11)12)4(10)6(16-17)9(13,14)15/h7H,1-3H3
InChIKeyPKIPHFYTBMAMBU-UHFFFAOYSA-N
XLogP3.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
CID 146379193
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
4-(difluoromethyl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162175
1-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 141285084
4-(difluoromethyl)-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357698
5-(difluoromethyl)-3-fluoro-2-(trifluoromethyl)pyridin-4-amine
CID 118829110

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole (CID 153449688) is 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)c(F)c1C(F)F.
What is the InChIKey of 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole?
The InChIKey is PKIPHFYTBMAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N2/c1-8(2,3)17-5(7(11)12)4(10)6(16-17)9(13,14)15/h7H,1-3H3.
What are the key properties of 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole has a molecular weight of 260.18 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 153449688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).