3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole

C23H22F6N2O3 — CID 88970159

IUPAC3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCCCCOc1nn(-c2cc(C(F)(F)F)ccc2OCC)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F6N2O3/c1-3-5-12-33-21-18(15-6-9-17(10-7-15)34-23(27,28)29)14-31(30-21)19-13-16(22(24,25)26)8-11-20(19)32-4-2/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyCKHOWDQBWSTFRL-UHFFFAOYSA-N
MW488.43 g/mol
LogP7.03
Rot. Bonds9

About 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole

3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 88970159) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole
PubChem CID88970159
Molecular FormulaC23H22F6N2O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCCCCOc1nn(-c2cc(C(F)(F)F)ccc2OCC)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F6N2O3/c1-3-5-12-33-21-18(15-6-9-17(10-7-15)34-23(27,28)29)14-31(30-21)19-13-16(22(24,25)26)8-11-20(19)32-4-2/h6-11,13-14H,3-5,12H2,1-2H3
InChIKeyCKHOWDQBWSTFRL-UHFFFAOYSA-N
XLogP7.03
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Methoxyphenyl)-1-phenylpyrazol-3-yl]methanol
CID 2512462
2-ethyl-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine
CID 70728001
{3-[4-(2-methylpropoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}methanol
CID 752100
N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-3-furanamine
CID 16190189
(4-(4-methoxybenzyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methanol
CID 16189125
N-(2-methoxyethyl)-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-propanamine
CID 23724051
N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 45228187
(2R*,6S*)-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
CID 70765080
3-ethyl-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}morpholine
CID 70774445
3-(2-fluoro-4-methoxyphenyl)-4-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-phenyl-1H-pyrazole
CID 70786991
Ethanamine, N,N-dimethyl-2-((1,4-diphenyl-1H-pyrazol-3-yl)oxy)-, monohydrochloride
CID 3046901
Piperidine, 1-(2-((1,4-diphenyl-1H-pyrazol-3-yl)oxy)ethyl)-, monohydrochloride
CID 3046905

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole (CID 88970159) is 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole is CCCCOc1nn(-c2cc(C(F)(F)F)ccc2OCC)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is CKHOWDQBWSTFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c1-3-5-12-33-21-18(15-6-9-17(10-7-15)34-23(27,28)29)14-31(30-21)19-13-16(22(24,25)26)8-11-20(19)32-4-2/h6-11,13-14H,3-5,12H2,1-2H3.
What are the key properties of 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole?
3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 488.43 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 88970159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).