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

C24H24ClF3N2O4 — CID 58071712

IUPAC2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3ccc(OC(F)(F)F)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24ClF3N2O4/c1-3-20-18(12-23(31)32)21(4-2)30(29-20)13-15-5-8-17(9-6-15)33-14-16-7-10-22(19(25)11-16)34-24(26,27)28/h5-11H,3-4,12-14H2,1-2H3,(H,31,32)
InChIKeyCCBOWDFZYGJUMF-UHFFFAOYSA-N
MW496.91 g/mol
LogP5.81
Rot. Bonds10

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

2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071712) has the molecular formula C24H24ClF3N2O4 and a molecular weight of 496.91 g/mol. Its IUPAC name is 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071712
Molecular FormulaC24H24ClF3N2O4
Molecular Weight496.91 g/mol
Exact Mass496.14
IUPAC Name2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(OCc3ccc(OC(F)(F)F)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H24ClF3N2O4/c1-3-20-18(12-23(31)32)21(4-2)30(29-20)13-15-5-8-17(9-6-15)33-14-16-7-10-22(19(25)11-16)34-24(26,27)28/h5-11H,3-4,12-14H2,1-2H3,(H,31,32)
InChIKeyCCBOWDFZYGJUMF-UHFFFAOYSA-N
XLogP5.81
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071712) is 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(OCc3ccc(OC(F)(F)F)c(Cl)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is CCBOWDFZYGJUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O4/c1-3-20-18(12-23(31)32)21(4-2)30(29-20)13-15-5-8-17(9-6-15)33-14-16-7-10-22(19(25)11-16)34-24(26,27)28/h5-11H,3-4,12-14H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 496.91 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).