2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid

C25H27F3N2O4 — CID 58071753

IUPAC2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3ccc(OC)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H27F3N2O4/c1-4-21-19(13-24(31)32)22(5-2)30(29-21)14-16-6-9-18(10-7-16)34-15-17-8-11-23(33-3)20(12-17)25(26,27)28/h6-12H,4-5,13-15H2,1-3H3,(H,31,32)
InChIKeyXYTQASSDNZEALK-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.29
Rot. Bonds10

About 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071753) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071753
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3ccc(OC)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H27F3N2O4/c1-4-21-19(13-24(31)32)22(5-2)30(29-21)14-16-6-9-18(10-7-16)34-15-17-8-11-23(33-3)20(12-17)25(26,27)28/h6-12H,4-5,13-15H2,1-3H3,(H,31,32)
InChIKeyXYTQASSDNZEALK-UHFFFAOYSA-N
XLogP5.29
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[(2,4-Difluorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11406237
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071837
methyl (E)-3-methoxy-2-[2-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]prop-2-enoate
CID 45258789
methyl (E)-2-[2-[[3-(2-hydroxyphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930421
methyl (E)-2-[2-[[3-(2-hydroxy-5-methylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 135930431
2-[6-[[3-(1,3,5-Trimethylpyrazol-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 145969681
2-[5-Methyl-1-[(2-phenoxyphenyl)methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 67607503
2-[1-[[4-[[4-Methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071676
2-[1-[[4-[[3-Chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071712
2-[3,5-Dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071751
2-[3,5-Dimethyl-1-[(4-phenylmethoxyphenyl)methyl]pyrazol-4-yl]acetic acid
CID 58071755

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071753) is 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(OCc3ccc(OC)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is XYTQASSDNZEALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-4-21-19(13-24(31)32)22(5-2)30(29-21)14-16-6-9-18(10-7-16)34-15-17-8-11-23(33-3)20(12-17)25(26,27)28/h6-12H,4-5,13-15H2,1-3H3,(H,31,32).
What are the key properties of 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 476.50 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).