4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid

C28H30N2O3 — CID 141493663

IUPAC4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid
SMILESCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N2O3/c1-2-33-26-8-7-22(12-23(26)28-14-17-9-18(15-28)11-19(10-17)16-28)25-13-24(29-30-25)20-3-5-21(6-4-20)27(31)32/h3-8,12-13,17-19H,2,9-11,14-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyUXEDETHINXWWEK-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.31
Rot. Bonds6

About 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid

4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid (PubChem CID 141493663) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid
PubChem CID141493663
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid
SMILESCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30N2O3/c1-2-33-26-8-7-22(12-23(26)28-14-17-9-18(15-28)11-19(10-17)16-28)25-13-24(29-30-25)20-3-5-21(6-4-20)27(31)32/h3-8,12-13,17-19H,2,9-11,14-16H2,1H3,(H,29,30)(H,31,32)
InChIKeyUXEDETHINXWWEK-UHFFFAOYSA-N
XLogP6.31
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid (CID 141493663) is 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid is CCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)[nH]n2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid?
The InChIKey is UXEDETHINXWWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-33-26-8-7-22(12-23(26)28-14-17-9-18(15-28)11-19(10-17)16-28)25-13-24(29-30-25)20-3-5-21(6-4-20)27(31)32/h3-8,12-13,17-19H,2,9-11,14-16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid?
4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1-adamantyl)-4-ethoxyphenyl]-1H-pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 141493663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).