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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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).