2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid

C22H21F3N2O4 — CID 10320708

IUPAC2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid
SMILESCc1cc(OC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H21F3N2O4/c1-13-10-18(8-9-20(13)30-12-21(28)29)31-15(3)19-11-27(26-14(19)2)17-6-4-16(5-7-17)22(23,24)25/h4-11,15H,12H2,1-3H3,(H,28,29)
InChIKeyGEGTWNKGCGDJQL-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.11
Rot. Bonds7

About 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid

2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid (PubChem CID 10320708) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid
PubChem CID10320708
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid
SMILESCc1cc(OC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C22H21F3N2O4/c1-13-10-18(8-9-20(13)30-12-21(28)29)31-15(3)19-11-27(26-14(19)2)17-6-4-16(5-7-17)22(23,24)25/h4-11,15H,12H2,1-3H3,(H,28,29)
InChIKeyGEGTWNKGCGDJQL-UHFFFAOYSA-N
XLogP5.11
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid (CID 10320708) is 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid is Cc1cc(OC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid?
The InChIKey is GEGTWNKGCGDJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-13-10-18(8-9-20(13)30-12-21(28)29)31-15(3)19-11-27(26-14(19)2)17-6-4-16(5-7-17)22(23,24)25/h4-11,15H,12H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid?
2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid has a molecular weight of 434.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 10320708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).