3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

C26H31N3O3 — CID 23017056

IUPAC3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cn2cccn2)cc1OCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H31N3O3/c30-26(31)10-9-24-8-7-21(20-29-14-4-13-27-29)19-25(24)32-18-17-28-15-11-23(12-16-28)22-5-2-1-3-6-22/h1-8,13-14,19,23H,9-12,15-18,20H2,(H,30,31)
InChIKeyUCNOJVQHAZDPSJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.21
Rot. Bonds10

About 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (PubChem CID 23017056) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
PubChem CID23017056
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cn2cccn2)cc1OCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H31N3O3/c30-26(31)10-9-24-8-7-21(20-29-14-4-13-27-29)19-25(24)32-18-17-28-15-11-23(12-16-28)22-5-2-1-3-6-22/h1-8,13-14,19,23H,9-12,15-18,20H2,(H,30,31)
InChIKeyUCNOJVQHAZDPSJ-UHFFFAOYSA-N
XLogP4.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174458821
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
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017532
3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 23017744
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-phenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 86871510
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
N-(4-phenylcyclohexyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 55594865
[4-(2-phenoxyethyl)piperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 72839480
3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
CID 142213900

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (CID 23017056) is 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(Cn2cccn2)cc1OCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is UCNOJVQHAZDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-26(31)10-9-24-8-7-21(20-29-14-4-13-27-29)19-25(24)32-18-17-28-15-11-23(12-16-28)22-5-2-1-3-6-22/h1-8,13-14,19,23H,9-12,15-18,20H2,(H,30,31).
What are the key properties of 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).