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

C24H24ClF3N2O3 — CID 58071837

IUPAC2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24ClF3N2O3/c1-3-21-18(12-23(31)32)22(4-2)30(29-21)13-15-5-8-17(9-6-15)33-14-16-7-10-20(25)19(11-16)24(26,27)28/h5-11H,3-4,12-14H2,1-2H3,(H,31,32)
InChIKeyBVVBEXYKNSJRJM-UHFFFAOYSA-N
MW480.91 g/mol
LogP5.93
Rot. Bonds9

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

2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071837) has the molecular formula C24H24ClF3N2O3 and a molecular weight of 480.91 g/mol. Its IUPAC name is 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071837
Molecular FormulaC24H24ClF3N2O3
Molecular Weight480.91 g/mol
Exact Mass480.14
IUPAC Name2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24ClF3N2O3/c1-3-21-18(12-23(31)32)22(4-2)30(29-21)13-15-5-8-17(9-6-15)33-14-16-7-10-20(25)19(11-16)24(26,27)28/h5-11H,3-4,12-14H2,1-2H3,(H,31,32)
InChIKeyBVVBEXYKNSJRJM-UHFFFAOYSA-N
XLogP5.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]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-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071837) is 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is BVVBEXYKNSJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3/c1-3-21-18(12-23(31)32)22(4-2)30(29-21)13-15-5-8-17(9-6-15)33-14-16-7-10-20(25)19(11-16)24(26,27)28/h5-11H,3-4,12-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 480.91 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).