2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid

C22H21F3N2O4 — CID 10252348

IUPAC2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid
SMILESCC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)cc1COc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H21F3N2O4/c1-14(2)21-16(13-30-19-5-3-4-15(10-19)11-20(28)29)12-27(26-21)17-6-8-18(9-7-17)31-22(23,24)25/h3-10,12,14H,11,13H2,1-2H3,(H,28,29)
InChIKeyDVQDYJDNQALOOR-UHFFFAOYSA-N
MW434.41 g/mol
LogP5.10
Rot. Bonds8

About 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid

2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid (PubChem CID 10252348) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid
PubChem CID10252348
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid
SMILESCC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)cc1COc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H21F3N2O4/c1-14(2)21-16(13-30-19-5-3-4-15(10-19)11-20(28)29)12-27(26-21)17-6-8-18(9-7-17)31-22(23,24)25/h3-10,12,14H,11,13H2,1-2H3,(H,28,29)
InChIKeyDVQDYJDNQALOOR-UHFFFAOYSA-N
XLogP5.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid (CID 10252348) is 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid is CC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)cc1COc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is DVQDYJDNQALOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-14(2)21-16(13-30-19-5-3-4-15(10-19)11-20(28)29)12-27(26-21)17-6-8-18(9-7-17)31-22(23,24)25/h3-10,12,14H,11,13H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 434.41 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 10252348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).