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

C21H19F3N2O4 — CID 10387406

IUPAC2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H19F3N2O4/c1-13-9-18(7-8-19(13)30-12-20(27)28)29-11-15-10-26(25-14(15)2)17-5-3-16(4-6-17)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,27,28)
InChIKeyKTQCOQYOGQQPHI-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.55
Rot. Bonds7

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

2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid (PubChem CID 10387406) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid
PubChem CID10387406
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H19F3N2O4/c1-13-9-18(7-8-19(13)30-12-20(27)28)29-11-15-10-26(25-14(15)2)17-5-3-16(4-6-17)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,27,28)
InChIKeyKTQCOQYOGQQPHI-UHFFFAOYSA-N
XLogP4.55
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.55
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-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid (CID 10387406) is 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid?
The InChIKey is KTQCOQYOGQQPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-13-9-18(7-8-19(13)30-12-20(27)28)29-11-15-10-26(25-14(15)2)17-5-3-16(4-6-17)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid has a molecular weight of 420.39 g/mol, XLogP of 4.55, 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-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 10387406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).