2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid

C22H20ClF3N2O4 — CID 10479772

IUPAC2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid
SMILESCC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)c(Cl)c1COc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-13(2)20-18(12-31-17-5-3-4-14(10-17)11-19(29)30)21(23)28(27-20)15-6-8-16(9-7-15)32-22(24,25)26/h3-10,13H,11-12H2,1-2H3,(H,29,30)
InChIKeyKWERIUJRKVLFFR-UHFFFAOYSA-N
MW468.86 g/mol
LogP5.75
Rot. Bonds8

About 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid

2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid (PubChem CID 10479772) has the molecular formula C22H20ClF3N2O4 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid
PubChem CID10479772
Molecular FormulaC22H20ClF3N2O4
Molecular Weight468.86 g/mol
Exact Mass468.11
IUPAC Name2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid
SMILESCC(C)c1nn(-c2ccc(OC(F)(F)F)cc2)c(Cl)c1COc1cccc(CC(=O)O)c1
InChIInChI=1S/C22H20ClF3N2O4/c1-13(2)20-18(12-31-17-5-3-4-14(10-17)11-19(29)30)21(23)28(27-20)15-6-8-16(9-7-15)32-22(24,25)26/h3-10,13H,11-12H2,1-2H3,(H,29,30)
InChIKeyKWERIUJRKVLFFR-UHFFFAOYSA-N
XLogP5.75
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid (CID 10479772) is 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-chloro-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)c(Cl)c1COc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is KWERIUJRKVLFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4/c1-13(2)20-18(12-31-17-5-3-4-14(10-17)11-19(29)30)21(23)28(27-20)15-6-8-16(9-7-15)32-22(24,25)26/h3-10,13H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid?
2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 468.86 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 10479772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).