4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol

C23H17Cl2F3N2O2 — CID 71094371

IUPAC4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol
SMILESOC1=CCC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C=C1
InChIInChI=1S/C23H17Cl2F3N2O2/c24-19-2-1-3-20(25)22(19)30-16(12-21(29-30)23(26,27)28)13-32-18-10-6-15(7-11-18)14-4-8-17(31)9-5-14/h1-4,6-12,14,31H,5,13H2
InChIKeyMOXCKODNCRSMGD-UHFFFAOYSA-N
MW481.30 g/mol
LogP7.26
Rot. Bonds5

About 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol

4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol (PubChem CID 71094371) has the molecular formula C23H17Cl2F3N2O2 and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol
PubChem CID71094371
Molecular FormulaC23H17Cl2F3N2O2
Molecular Weight481.30 g/mol
Exact Mass480.06
IUPAC Name4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol
SMILESOC1=CCC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C=C1
InChIInChI=1S/C23H17Cl2F3N2O2/c24-19-2-1-3-20(25)22(19)30-16(12-21(29-30)23(26,27)28)13-32-18-10-6-15(7-11-18)14-4-8-17(31)9-5-14/h1-4,6-12,14,31H,5,13H2
InChIKeyMOXCKODNCRSMGD-UHFFFAOYSA-N
XLogP7.26
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol (CID 71094371) is 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol is OC1=CCC(c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)C=C1.
What is the InChIKey of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is MOXCKODNCRSMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O2/c24-19-2-1-3-20(25)22(19)30-16(12-21(29-30)23(26,27)28)13-32-18-10-6-15(7-11-18)14-4-8-17(31)9-5-14/h1-4,6-12,14,31H,5,13H2.
What are the key properties of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol?
4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 481.30 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 71094371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).