2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid

C25H27F3N2O3 — CID 67848104

IUPAC2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nn(CC(F)(F)F)c(COC)c1Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C25H27F3N2O3/c1-3-4-13-22-21(23(15-33-2)30(29-22)16-25(26,27)28)14-17-9-5-6-10-18(17)19-11-7-8-12-20(19)24(31)32/h5-12H,3-4,13-16H2,1-2H3,(H,31,32)
InChIKeyGTKZMYCXPVOCRR-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.89
Rot. Bonds10

About 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid

2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid (PubChem CID 67848104) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid
PubChem CID67848104
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nn(CC(F)(F)F)c(COC)c1Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C25H27F3N2O3/c1-3-4-13-22-21(23(15-33-2)30(29-22)16-25(26,27)28)14-17-9-5-6-10-18(17)19-11-7-8-12-20(19)24(31)32/h5-12H,3-4,13-16H2,1-2H3,(H,31,32)
InChIKeyGTKZMYCXPVOCRR-UHFFFAOYSA-N
XLogP5.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid (CID 67848104) is 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid is CCCCc1nn(CC(F)(F)F)c(COC)c1Cc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is GTKZMYCXPVOCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-3-4-13-22-21(23(15-33-2)30(29-22)16-25(26,27)28)14-17-9-5-6-10-18(17)19-11-7-8-12-20(19)24(31)32/h5-12H,3-4,13-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid?
2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 460.50 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-butyl-5-(methoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67848104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).