1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole

C10H15F3N2O — CID 122171757

IUPAC1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole
SMILESCCC(C)n1ccc(COCC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2O/c1-3-8(2)15-5-4-9(14-15)6-16-7-10(11,12)13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPEWOVGTYDKRTOW-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.93
Rot. Bonds5

About 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole

1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole (PubChem CID 122171757) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole
PubChem CID122171757
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole
SMILESCCC(C)n1ccc(COCC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2O/c1-3-8(2)15-5-4-9(14-15)6-16-7-10(11,12)13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPEWOVGTYDKRTOW-UHFFFAOYSA-N
XLogP2.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312016
1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
CID 113240237
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
[1-(1-butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-yl]hydrazine
CID 105249025
1-butan-2-yl-3-[(3-fluoro-4-methylphenoxy)methyl]pyrazole
CID 107171387
1-butan-2-yl-3-[(3-methylphenoxy)methyl]pyrazole
CID 64779517
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
2-(bromomethyl)-5-[(1-butan-2-ylpyrazol-3-yl)methoxy]pyridine
CID 79799473
3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-2-methylphenol
CID 64783416
5-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-2-amine
CID 64778198

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole?
The IUPAC name of 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole (CID 122171757) is 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole.
What is the SMILES notation for 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole?
The canonical SMILES for 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole is CCC(C)n1ccc(COCC(F)(F)F)n1.
What is the InChIKey of 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole?
The InChIKey is PEWOVGTYDKRTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-3-8(2)15-5-4-9(14-15)6-16-7-10(11,12)13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole?
1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole has a molecular weight of 236.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrazole is sourced from PubChem (CID 122171757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).