3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H16F4N2O3 — CID 45381148

IUPAC3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1cc(COc2c(F)cc(CCC(=O)O)cc2F)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C20H16F4N2O3/c1-11-6-14(26(25-11)13-3-4-15(21)16(22)9-13)10-29-20-17(23)7-12(8-18(20)24)2-5-19(27)28/h3-4,6-9H,2,5,10H2,1H3,(H,27,28)
InChIKeyAEKHZLZIVPAXEK-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.33
Rot. Bonds7

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

3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 45381148) has the molecular formula C20H16F4N2O3 and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID45381148
Molecular FormulaC20H16F4N2O3
Molecular Weight408.35 g/mol
Exact Mass408.11
IUPAC Name3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1cc(COc2c(F)cc(CCC(=O)O)cc2F)n(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C20H16F4N2O3/c1-11-6-14(26(25-11)13-3-4-15(21)16(22)9-13)10-29-20-17(23)7-12(8-18(20)24)2-5-19(27)28/h3-4,6-9H,2,5,10H2,1H3,(H,27,28)
InChIKeyAEKHZLZIVPAXEK-UHFFFAOYSA-N
XLogP4.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(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
5-(4-ethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 2771353
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-fluorobenzoate
CID 7202265
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-phenylbutanoate
CID 11966067
4-[2-[1-(4-Fluorophenyl)-5-phenylpyrazol-3-yl]phenoxy]butanoic acid
CID 71567379
5-(4-Propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 127047007
2-[3,5-Dimethyl-1-[(4-phenylmethoxyphenyl)methyl]pyrazol-4-yl]acetic acid
CID 58071755
2-[3,5-Diethyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071763

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 45381148) is 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid is Cc1cc(COc2c(F)cc(CCC(=O)O)cc2F)n(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is AEKHZLZIVPAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O3/c1-11-6-14(26(25-11)13-3-4-15(21)16(22)9-13)10-29-20-17(23)7-12(8-18(20)24)2-5-19(27)28/h3-4,6-9H,2,5,10H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 408.35 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 45381148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).