methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate

C25H20ClF3N2O3 — CID 89267882

IUPACmethyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)c1
InChIInChI=1S/C25H20ClF3N2O3/c1-33-24(32)18-6-4-5-17(13-18)16-9-11-20(12-10-16)34-15-19-14-23(25(27,28)29)30-31(19)22-8-3-2-7-21(22)26/h2-6,8-14,21H,7,15H2,1H3
InChIKeyHMPDSULBDXVPIB-UHFFFAOYSA-N
MW488.89 g/mol
LogP6.34
Rot. Bonds6

About methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate

methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (PubChem CID 89267882) has the molecular formula C25H20ClF3N2O3 and a molecular weight of 488.89 g/mol. Its IUPAC name is methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
PubChem CID89267882
Molecular FormulaC25H20ClF3N2O3
Molecular Weight488.89 g/mol
Exact Mass488.11
IUPAC Namemethyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)c1
InChIInChI=1S/C25H20ClF3N2O3/c1-33-24(32)18-6-4-5-17(13-18)16-9-11-20(12-10-16)34-15-19-14-23(25(27,28)29)30-31(19)22-8-3-2-7-21(22)26/h2-6,8-14,21H,7,15H2,1H3
InChIKeyHMPDSULBDXVPIB-UHFFFAOYSA-N
XLogP6.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (CID 89267882) is methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)cc2)c1.
What is the InChIKey of methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The InChIKey is HMPDSULBDXVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3/c1-33-24(32)18-6-4-5-17(13-18)16-9-11-20(12-10-16)34-15-19-14-23(25(27,28)29)30-31(19)22-8-3-2-7-21(22)26/h2-6,8-14,21H,7,15H2,1H3.
What are the key properties of methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate has a molecular weight of 488.89 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 89267882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).