3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid

C22H24F2N2O3 — CID 70901193

IUPAC3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(C)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H24F2N2O3/c1-13-4-6-17(7-5-13)26-18(9-15(3)25-26)12-29-21-19(23)10-16(11-20(21)24)8-14(2)22(27)28/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,27,28)
InChIKeyGBYGGRIBZYCKJB-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.57
Rot. Bonds7

About 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid

3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 70901193) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
PubChem CID70901193
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid
SMILESCC1=NN(c2ccc(C)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1
InChIInChI=1S/C22H24F2N2O3/c1-13-4-6-17(7-5-13)26-18(9-15(3)25-26)12-29-21-19(23)10-16(11-20(21)24)8-14(2)22(27)28/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,27,28)
InChIKeyGBYGGRIBZYCKJB-UHFFFAOYSA-N
XLogP4.57
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid (CID 70901193) is 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid is CC1=NN(c2ccc(C)cc2)C(COc2c(F)cc(CC(C)C(=O)O)cc2F)C1.
What is the InChIKey of 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is GBYGGRIBZYCKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-13-4-6-17(7-5-13)26-18(9-15(3)25-26)12-29-21-19(23)10-16(11-20(21)24)8-14(2)22(27)28/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid?
3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 402.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[5-methyl-2-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).