5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole

C11H17F3N2O — CID 129093251

IUPAC5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCOCCn1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C11H17F3N2O/c1-10(2,3)9-7-8(11(12,13)14)15-16(9)5-6-17-4/h7H,5-6H2,1-4H3
InChIKeyOPKMWWFNZFDMPK-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.85
Rot. Bonds3

About 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole

5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 129093251) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole
PubChem CID129093251
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole
SMILESCOCCn1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C11H17F3N2O/c1-10(2,3)9-7-8(11(12,13)14)15-16(9)5-6-17-4/h7H,5-6H2,1-4H3
InChIKeyOPKMWWFNZFDMPK-UHFFFAOYSA-N
XLogP2.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazole
CID 21014234
3,5-Ditert-butyl-1-propan-2-ylpyrazole
CID 2742034
2-(3,5-Ditert-butylpyrazol-1-yl)ethanol
CID 43531678
N-ethyl-N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-methoxyethanamine
CID 50982267
5-cyclopropyl-3-(difluoromethyl)-1-[(3S)-oxan-3-yl]pyrazole
CID 164630170
Ethyl 2-(5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 7017154
ethyl [5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetate
CID 19618244
1-Ethyl-3-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 20664188
1-Ethyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 20664190
2-(3-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 44468919
2-[3-Tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetic acid
CID 44468922
2-[5-Tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]acetic acid
CID 44469049

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole (CID 129093251) is 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole is COCCn1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is OPKMWWFNZFDMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-10(2,3)9-7-8(11(12,13)14)15-16(9)5-6-17-4/h7H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole?
5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 250.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-methoxyethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 129093251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).