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

C24H25F3N2O4 — CID 10412006

IUPAC3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C24H25F3N2O4/c1-15(2)23-18(14-32-21-8-4-17(16(3)12-21)5-11-22(30)31)13-29(28-23)19-6-9-20(10-7-19)33-24(25,26)27/h4,6-10,12-13,15H,5,11,14H2,1-3H3,(H,30,31)
InChIKeyVISAPKSBMHFUFK-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.80
Rot. Bonds9

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

3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 10412006) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID10412006
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C24H25F3N2O4/c1-15(2)23-18(14-32-21-8-4-17(16(3)12-21)5-11-22(30)31)13-29(28-23)19-6-9-20(10-7-19)33-24(25,26)27/h4,6-10,12-13,15H,5,11,14H2,1-3H3,(H,30,31)
InChIKeyVISAPKSBMHFUFK-UHFFFAOYSA-N
XLogP5.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid (CID 10412006) is 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2cn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is VISAPKSBMHFUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-15(2)23-18(14-32-21-8-4-17(16(3)12-21)5-11-22(30)31)13-29(28-23)19-6-9-20(10-7-19)33-24(25,26)27/h4,6-10,12-13,15H,5,11,14H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid?
3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 462.47 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).