3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid

C21H22N2O4 — CID 10474073

IUPAC3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCCCOc2ccc(-c3ccn[nH]3)cc2)c1
InChIInChI=1S/C21H22N2O4/c24-21(25)10-5-16-3-1-4-19(15-16)27-14-2-13-26-18-8-6-17(7-9-18)20-11-12-22-23-20/h1,3-4,6-9,11-12,15H,2,5,10,13-14H2,(H,22,23)(H,24,25)
InChIKeyQBBQBGHXTVWLAZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.94
Rot. Bonds10

About 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid

3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid (PubChem CID 10474073) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid
PubChem CID10474073
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(OCCCOc2ccc(-c3ccn[nH]3)cc2)c1
InChIInChI=1S/C21H22N2O4/c24-21(25)10-5-16-3-1-4-19(15-16)27-14-2-13-26-18-8-6-17(7-9-18)20-11-12-22-23-20/h1,3-4,6-9,11-12,15H,2,5,10,13-14H2,(H,22,23)(H,24,25)
InChIKeyQBBQBGHXTVWLAZ-UHFFFAOYSA-N
XLogP3.94
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid (CID 10474073) is 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid is O=C(O)CCc1cccc(OCCCOc2ccc(-c3ccn[nH]3)cc2)c1.
What is the InChIKey of 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is QBBQBGHXTVWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-21(25)10-5-16-3-1-4-19(15-16)27-14-2-13-26-18-8-6-17(7-9-18)20-11-12-22-23-20/h1,3-4,6-9,11-12,15H,2,5,10,13-14H2,(H,22,23)(H,24,25).
What are the key properties of 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid?
3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(1H-pyrazol-5-yl)phenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10474073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).