ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C32H26F3N3O4 — CID 68869688

IUPACethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(OC)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C32H26F3N3O4/c1-3-41-31(39)26-19-36-38(30(26)32(33,34)35)29-10-6-8-27(37-29)25-7-4-5-9-28(25)42-20-21-11-13-22(14-12-21)23-15-17-24(40-2)18-16-23/h4-19H,3,20H2,1-2H3
InChIKeyCCDQQTJMNVWZOO-UHFFFAOYSA-N
MW573.57 g/mol
LogP7.38
Rot. Bonds9

About ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 68869688) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID68869688
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Nameethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(OC)cc4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C32H26F3N3O4/c1-3-41-31(39)26-19-36-38(30(26)32(33,34)35)29-10-6-8-27(37-29)25-7-4-5-9-28(25)42-20-21-11-13-22(14-12-21)23-15-17-24(40-2)18-16-23/h4-19H,3,20H2,1-2H3
InChIKeyCCDQQTJMNVWZOO-UHFFFAOYSA-N
XLogP7.38
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[2-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159328
ethyl 1-[6-[2-[(4-carbamothioylphenyl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 87607206
1-[6-[2-[[4-(4-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870018
ethyl 1-[6-[2-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 67159196
1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68870740
5-(trifluoromethyl)-1-[6-[2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 87607517
ethyl 1-[6-[2-[(4-bromophenyl)-difluoromethoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 86633499
1-[6-[2-[[6-(4-chlorophenoxy)-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68869650
5-methyl-1-[6-[2-[[4-[(4-methylphenoxy)methyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 71570465
1-[6-[5-fluoro-2-[[4-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68922720
1-[6-[2-[[4-(4-fluorophenyl)-2-(2-methoxyethoxy)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 68871250
5-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 25231699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 68869688) is ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3ccccc3OCc3ccc(-c4ccc(OC)cc4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CCDQQTJMNVWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-3-41-31(39)26-19-36-38(30(26)32(33,34)35)29-10-6-8-27(37-29)25-7-4-5-9-28(25)42-20-21-11-13-22(14-12-21)23-15-17-24(40-2)18-16-23/h4-19H,3,20H2,1-2H3.
What are the key properties of ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 68869688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).