3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid

C27H26N2O3 — CID 110076737

IUPAC3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C27H26N2O3/c1-19(2)18-32-26-14-13-22(27(30)31)15-23(26)24-16-25(21-11-7-4-8-12-21)29(28-24)17-20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3,(H,30,31)
InChIKeyAPEOMELTTGGWMY-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.00
Rot. Bonds8

About 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid

3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid (PubChem CID 110076737) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
PubChem CID110076737
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2)n(Cc2ccccc2)n1
InChIInChI=1S/C27H26N2O3/c1-19(2)18-32-26-14-13-22(27(30)31)15-23(26)24-16-25(21-11-7-4-8-12-21)29(28-24)17-20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3,(H,30,31)
InChIKeyAPEOMELTTGGWMY-UHFFFAOYSA-N
XLogP6.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid (CID 110076737) is 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid is CC(C)COc1ccc(C(=O)O)cc1-c1cc(-c2ccccc2)n(Cc2ccccc2)n1.
What is the InChIKey of 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid?
The InChIKey is APEOMELTTGGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-19(2)18-32-26-14-13-22(27(30)31)15-23(26)24-16-25(21-11-7-4-8-12-21)29(28-24)17-20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3,(H,30,31).
What are the key properties of 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid?
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 110076737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).