1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole

C10H12F6N2 — CID 146379193

IUPAC1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C10H12F6N2/c1-5-6(9(11,12)13)17-18(8(2,3)4)7(5)10(14,15)16/h1-4H3
InChIKeyDKUKSCMUMDRZFT-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.98
Rot. Bonds

About 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole

1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole (PubChem CID 146379193) has the molecular formula C10H12F6N2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
PubChem CID146379193
Molecular FormulaC10H12F6N2
Molecular Weight274.21 g/mol
Exact Mass274.09
IUPAC Name1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
SMILESCc1c(C(F)(F)F)nn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C10H12F6N2/c1-5-6(9(11,12)13)17-18(8(2,3)4)7(5)10(14,15)16/h1-4H3
InChIKeyDKUKSCMUMDRZFT-UHFFFAOYSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
1,3-ditert-butyl-4,5,6-trimethylpyrazolo[5,4-b]pyridine
CID 58796824
1-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 141285084
5-chloro-1,4-dimethyl-3-(trifluoromethyl)pyrazole;ethane
CID 143994582
1,3,4-trimethyl-5-(trifluoromethyl)pyrazole
CID 23392033
1-tert-butyl-4-(trifluoromethyl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 102501411
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
1,3-dimethyl-5-(trifluoromethyl)pyrazol-4-amine
CID 86207981
1-tert-butyl-5-methoxy-3-methyl-4-(trifluoromethyl)pyrazole
CID 146379055

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole (CID 146379193) is 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole is Cc1c(C(F)(F)F)nn(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole?
The InChIKey is DKUKSCMUMDRZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N2/c1-5-6(9(11,12)13)17-18(8(2,3)4)7(5)10(14,15)16/h1-4H3.
What are the key properties of 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole?
1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole has a molecular weight of 274.21 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole is sourced from PubChem (CID 146379193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).