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

C20H19F3N2O3 — CID 70901159

IUPAC3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(COc2c(F)cc(CCC(=O)O)cc2F)C1
InChIInChI=1S/C20H19F3N2O3/c1-12-8-16(25(24-12)15-5-3-14(21)4-6-15)11-28-20-17(22)9-13(10-18(20)23)2-7-19(26)27/h3-6,9-10,16H,2,7-8,11H2,1H3,(H,26,27)
InChIKeyXOCVMHVZRISIPA-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.15
Rot. Bonds7

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

3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 70901159) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID70901159
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(COc2c(F)cc(CCC(=O)O)cc2F)C1
InChIInChI=1S/C20H19F3N2O3/c1-12-8-16(25(24-12)15-5-3-14(21)4-6-15)11-28-20-17(22)9-13(10-18(20)23)2-7-19(26)27/h3-6,9-10,16H,2,7-8,11H2,1H3,(H,26,27)
InChIKeyXOCVMHVZRISIPA-UHFFFAOYSA-N
XLogP4.15
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-phenyl-4,5-dihydropyridazin-3-one
CID 57399328
2-[2-[4-[4-(3-Methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75204006
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-propan-2-ylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90150977
2-[(3S,4S)-2-[4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151205
2-[(3S,4S)-4-methyl-2-[4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151428
2-[(3S,4S)-2-[4-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151527
2-[(3S,4S)-2-[4-[1-(2,5-difluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151529
2-[(3S,4S)-2-[4-[1-(5-ethyl-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151652
2-[5-Cyano-2-[4-(2-methylphenoxy)phenyl]-3,4-dihydropyrazol-3-yl]acetic acid
CID 90158812
Ethyl 2-[4-(5-methyl-2-phenyl-3,4-dihydropyrazol-3-yl)phenoxy]acetate
CID 6620926
6-[4-(2-Oxo-2-pyrrolidin-1-yl-ethoxy) phenyl]-2-(4-fluorophenyl)-4,5-dihydropyridazin-3(2h)-one
CID 44513640
3-(4-Fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-4-ol
CID 137636555

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid (CID 70901159) is 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid is CC1=NN(c2ccc(F)cc2)C(COc2c(F)cc(CCC(=O)O)cc2F)C1.
What is the InChIKey of 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XOCVMHVZRISIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-12-8-16(25(24-12)15-5-3-14(21)4-6-15)11-28-20-17(22)9-13(10-18(20)23)2-7-19(26)27/h3-6,9-10,16H,2,7-8,11H2,1H3,(H,26,27).
What are the key properties of 3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 392.38 g/mol, XLogP of 4.15, 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-[[2-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 70901159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).