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

C24H24ClF3N2O4 — CID 10458518

IUPAC3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2c(C(C)C)nn(-c3ccc(OC(F)(F)F)cc3)c2Cl)ccc1CCC(=O)O
InChIInChI=1S/C24H24ClF3N2O4/c1-14(2)22-20(13-33-19-8-4-16(15(3)12-19)5-11-21(31)32)23(25)30(29-22)17-6-9-18(10-7-17)34-24(26,27)28/h4,6-10,12,14H,5,11,13H2,1-3H3,(H,31,32)
InChIKeyTUFAVLTWBUICGI-UHFFFAOYSA-N
MW496.91 g/mol
LogP6.45
Rot. Bonds9

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

3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (PubChem CID 10458518) has the molecular formula C24H24ClF3N2O4 and a molecular weight of 496.91 g/mol. Its IUPAC name is 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
PubChem CID10458518
Molecular FormulaC24H24ClF3N2O4
Molecular Weight496.91 g/mol
Exact Mass496.14
IUPAC Name3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCc2c(C(C)C)nn(-c3ccc(OC(F)(F)F)cc3)c2Cl)ccc1CCC(=O)O
InChIInChI=1S/C24H24ClF3N2O4/c1-14(2)22-20(13-33-19-8-4-16(15(3)12-19)5-11-21(31)32)23(25)30(29-22)17-6-9-18(10-7-17)34-24(26,27)28/h4,6-10,12,14H,5,11,13H2,1-3H3,(H,31,32)
InChIKeyTUFAVLTWBUICGI-UHFFFAOYSA-N
XLogP6.45
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.91
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid (CID 10458518) is 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCc2c(C(C)C)nn(-c3ccc(OC(F)(F)F)cc3)c2Cl)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
The InChIKey is TUFAVLTWBUICGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O4/c1-14(2)22-20(13-33-19-8-4-16(15(3)12-19)5-11-21(31)32)23(25)30(29-22)17-6-9-18(10-7-17)34-24(26,27)28/h4,6-10,12,14H,5,11,13H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid?
3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 496.91 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 10458518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).