3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole

C25H18F6N2O3 — CID 141151504

IUPAC3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCc1cccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C25H18F6N2O3/c1-16-3-2-4-22(13-16)34-15-18-14-23(17-5-9-20(10-6-17)35-24(26,27)28)33(32-18)19-7-11-21(12-8-19)36-25(29,30)31/h2-14H,15H2,1H3
InChIKeyPSPJBLMVVDVUGT-UHFFFAOYSA-N
MW508.42 g/mol
LogP7.22
Rot. Bonds7

About 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole

3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 141151504) has the molecular formula C25H18F6N2O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole
PubChem CID141151504
Molecular FormulaC25H18F6N2O3
Molecular Weight508.42 g/mol
Exact Mass508.12
IUPAC Name3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole
SMILESCc1cccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C25H18F6N2O3/c1-16-3-2-4-22(13-16)34-15-18-14-23(17-5-9-20(10-6-17)35-24(26,27)28)33(32-18)19-7-11-21(12-8-19)36-25(29,30)31/h2-14H,15H2,1H3
InChIKeyPSPJBLMVVDVUGT-UHFFFAOYSA-N
XLogP7.22
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
CID 22171107
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
CID 11684105
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate
CID 69200219
3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
CID 11404650
ethane;2-[(3-methylphenoxy)methyl]-5-(trifluoromethyl)pyridine
CID 176691100
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol
CID 141136451
[1-(4-ethoxyphenyl)-5-(4-fluorophenyl)pyrazol-3-yl]methanamine
CID 82072208
2-methyl-4-[[1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenol
CID 174534508

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole (CID 141151504) is 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole is Cc1cccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)n(-c3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is PSPJBLMVVDVUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O3/c1-16-3-2-4-22(13-16)34-15-18-14-23(17-5-9-20(10-6-17)35-24(26,27)28)33(32-18)19-7-11-21(12-8-19)36-25(29,30)31/h2-14H,15H2,1H3.
What are the key properties of 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole?
3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 508.42 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenoxy)methyl]-1,5-bis[4-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 141151504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).