3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid

C21H20F2N2O4 — CID 45381042

IUPAC3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-n2nc(C)cc2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C21H20F2N2O4/c1-13-9-16(25(24-13)15-4-6-17(28-2)7-5-15)12-29-21-18(22)10-14(11-19(21)23)3-8-20(26)27/h4-7,9-11H,3,8,12H2,1-2H3,(H,26,27)
InChIKeyUAOPVXJSKFRLFJ-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.06
Rot. Bonds8

About 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 45381042) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID45381042
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(-n2nc(C)cc2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C21H20F2N2O4/c1-13-9-16(25(24-13)15-4-6-17(28-2)7-5-15)12-29-21-18(22)10-14(11-19(21)23)3-8-20(26)27/h4-7,9-11H,3,8,12H2,1-2H3,(H,26,27)
InChIKeyUAOPVXJSKFRLFJ-UHFFFAOYSA-N
XLogP4.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750186
3-[1-(4-Methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanoic acid
CID 10320262
2-(4-Methoxyphenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 10366068
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
5-(4-Ethoxyphenyl)-1-(4-phenoxyphenyl)pyrazole-3-carboxylic acid
CID 127047005
1-(4-Phenoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazole-3-carboxylic acid
CID 127047006
6-{2-[5-(4-Fluoro-phenyl)-3-isopropyl-1-(4-methoxy-phenyl)-1H-pyrazol-4-yl]-ethyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 44349253
3-[1-(4-Methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-phenylpropanoic acid
CID 44444777
(4-Propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate
CID 54754354
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151
3-[4-[[4-[[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 168282466
2-[5-ethoxycarbonyl-3-(4-methoxyphenyl)pyrazol-1-yl]benzoic Acid
CID 2347867

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid (CID 45381042) is 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(-n2nc(C)cc2COc2c(F)cc(CCC(=O)O)cc2F)cc1.
What is the InChIKey of 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UAOPVXJSKFRLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-13-9-16(25(24-13)15-4-6-17(28-2)7-5-15)12-29-21-18(22)10-14(11-19(21)23)3-8-20(26)27/h4-7,9-11H,3,8,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 402.40 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 45381042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).