3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

C22H24F2N2O3 — CID 70901167

IUPAC3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1ccc(N2N=CCC2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C22H24F2N2O3/c1-3-15-4-6-17(7-5-15)26-18(8-9-25-26)13-29-21-19(23)11-16(12-20(21)24)10-14(2)22(27)28/h4-7,9,11-12,14,18H,3,8,10,13H2,1-2H3,(H,27,28)
InChIKeyMBCHDDQZPHLARM-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.43
Rot. Bonds8

About 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid

3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (PubChem CID 70901167) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
PubChem CID70901167
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid
SMILESCCc1ccc(N2N=CCC2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIInChI=1S/C22H24F2N2O3/c1-3-15-4-6-17(7-5-15)26-18(8-9-25-26)13-29-21-19(23)11-16(12-20(21)24)10-14(2)22(27)28/h4-7,9,11-12,14,18H,3,8,10,13H2,1-2H3,(H,27,28)
InChIKeyMBCHDDQZPHLARM-UHFFFAOYSA-N
XLogP4.43
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid (CID 70901167) is 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is CCc1ccc(N2N=CCC2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1.
What is the InChIKey of 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
The InChIKey is MBCHDDQZPHLARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-3-15-4-6-17(7-5-15)26-18(8-9-25-26)13-29-21-19(23)11-16(12-20(21)24)10-14(2)22(27)28/h4-7,9,11-12,14,18H,3,8,10,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid?
3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid has a molecular weight of 402.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-ethylphenyl)-3,4-dihydropyrazol-3-yl]methoxy]-3,5-difluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 70901167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).