3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole

C22H23F3N2O — CID 162588942

IUPAC3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
SMILESCCn1nc(-c2cccc(C(C)(C)C)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O/c1-5-27-20(28-18-11-9-16(10-12-18)22(23,24)25)14-19(26-27)15-7-6-8-17(13-15)21(2,3)4/h6-14H,5H2,1-4H3
InChIKeyIBWVMWRGFCQKAI-UHFFFAOYSA-N
MW388.43 g/mol
LogP6.68
Rot. Bonds4

About 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole

3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole (PubChem CID 162588942) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
PubChem CID162588942
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
SMILESCCn1nc(-c2cccc(C(C)(C)C)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O/c1-5-27-20(28-18-11-9-16(10-12-18)22(23,24)25)14-19(26-27)15-7-6-8-17(13-15)21(2,3)4/h6-14H,5H2,1-4H3
InChIKeyIBWVMWRGFCQKAI-UHFFFAOYSA-N
XLogP6.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide
CID 71274732
5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
CID 158448887
N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]-5-fluorophenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 52913374
2-[3-(3-bromophenyl)-5-[4-(trifluoromethyl)phenoxy]pyrazol-1-yl]ethoxy-tert-butyl-dimethylsilane
CID 67112149
1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole
CID 123834880
N-[2-[3-[5-(4-acetylphenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
CID 71274669
N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine
CID 52913482
1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide
CID 52913598
N-[2-[3-[1-ethyl-5-[4-[(oxolan-2-ylmethylamino)methyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 52914351
N-[2-[3-[5-(4-cyanophenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide;N-[2-[3-[1-ethyl-5-[4-[(E)-hydroxyiminomethyl]phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
CID 172936422
N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine
CID 123780885
2-(3-tert-butylphenyl)-5-(trifluoromethyl)pyridine
CID 58432818

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The IUPAC name of 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole (CID 162588942) is 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole.
What is the SMILES notation for 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The canonical SMILES for 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole is CCn1nc(-c2cccc(C(C)(C)C)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
The InChIKey is IBWVMWRGFCQKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-5-27-20(28-18-11-9-16(10-12-18)22(23,24)25)14-19(26-27)15-7-6-8-17(13-15)21(2,3)4/h6-14H,5H2,1-4H3.
What are the key properties of 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole?
3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole has a molecular weight of 388.43 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole is sourced from PubChem (CID 162588942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).