3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

C16H20N2O3 — CID 174458821

IUPAC3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESCCCOc1cc(Cn2cccn2)ccc1CCC(=O)O
InChIInChI=1S/C16H20N2O3/c1-2-10-21-15-11-13(12-18-9-3-8-17-18)4-5-14(15)6-7-16(19)20/h3-5,8-9,11H,2,6-7,10,12H2,1H3,(H,19,20)
InChIKeyUAZLJACVUZADKQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.74
Rot. Bonds8

About 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (PubChem CID 174458821) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
PubChem CID174458821
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESCCCOc1cc(Cn2cccn2)ccc1CCC(=O)O
InChIInChI=1S/C16H20N2O3/c1-2-10-21-15-11-13(12-18-9-3-8-17-18)4-5-14(15)6-7-16(19)20/h3-5,8-9,11H,2,6-7,10,12H2,1H3,(H,19,20)
InChIKeyUAZLJACVUZADKQ-UHFFFAOYSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017509
3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174471606
3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017056
1-[[3-(2-naphthalen-2-ylethoxy)-4-propylphenyl]methyl]pyrazole
CID 142213921
1-naphthalen-2-yl-2-[2-propyl-5-(pyrazol-1-ylmethyl)phenoxy]ethanone
CID 142213877
3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
CID 142213900
N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
CID 23017749
3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid
CID 163625800
N-[(3-ethoxy-4-propoxyphenyl)methyl]-N-propyl-4-(pyrazol-1-ylmethyl)benzamide
CID 55502855
3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
CID 82268203
N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 142214191
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017532

Frequently Asked Questions

What is the IUPAC name of 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (CID 174458821) is 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is CCCOc1cc(Cn2cccn2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is UAZLJACVUZADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-10-21-15-11-13(12-18-9-3-8-17-18)4-5-14(15)6-7-16(19)20/h3-5,8-9,11H,2,6-7,10,12H2,1H3,(H,19,20).
What are the key properties of 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 174458821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).