8-(4,5-diphenylpyrazol-1-yl)octanoic acid

C23H26N2O2 — CID 10090048

IUPAC8-(4,5-diphenylpyrazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1ncc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C23H26N2O2/c26-22(27)16-10-2-1-3-11-17-25-23(20-14-8-5-9-15-20)21(18-24-25)19-12-6-4-7-13-19/h4-9,12-15,18H,1-3,10-11,16-17H2,(H,26,27)
InChIKeyOLJBDKPTRLUCRA-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.64
Rot. Bonds10

About 8-(4,5-diphenylpyrazol-1-yl)octanoic acid

8-(4,5-diphenylpyrazol-1-yl)octanoic acid (PubChem CID 10090048) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 8-(4,5-diphenylpyrazol-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(4,5-diphenylpyrazol-1-yl)octanoic acid
PubChem CID10090048
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name8-(4,5-diphenylpyrazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1ncc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C23H26N2O2/c26-22(27)16-10-2-1-3-11-17-25-23(20-14-8-5-9-15-20)21(18-24-25)19-12-6-4-7-13-19/h4-9,12-15,18H,1-3,10-11,16-17H2,(H,26,27)
InChIKeyOLJBDKPTRLUCRA-UHFFFAOYSA-N
XLogP5.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 2565969
Cyclohexyl-{3-[4-(2-ethyl-4-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516333
1H-Pyrazole-4-acetic acid, 1,3-diphenyl-
CID 2356939
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
Cyclohexyl-{3-[4-(2-methyl-4-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516336
Cyclohexyl-{3-[4-(4-phenethyl-2-propyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516337
3-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 783977
3,4,5-Triphenyl-1H-pyrazole-1-nonanoic acid
CID 131814
{3-[4-(4-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516332

Frequently Asked Questions

What is the IUPAC name of 8-(4,5-diphenylpyrazol-1-yl)octanoic acid?
The IUPAC name of 8-(4,5-diphenylpyrazol-1-yl)octanoic acid (CID 10090048) is 8-(4,5-diphenylpyrazol-1-yl)octanoic acid.
What is the SMILES notation for 8-(4,5-diphenylpyrazol-1-yl)octanoic acid?
The canonical SMILES for 8-(4,5-diphenylpyrazol-1-yl)octanoic acid is O=C(O)CCCCCCCn1ncc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 8-(4,5-diphenylpyrazol-1-yl)octanoic acid?
The InChIKey is OLJBDKPTRLUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-22(27)16-10-2-1-3-11-17-25-23(20-14-8-5-9-15-20)21(18-24-25)19-12-6-4-7-13-19/h4-9,12-15,18H,1-3,10-11,16-17H2,(H,26,27).
What are the key properties of 8-(4,5-diphenylpyrazol-1-yl)octanoic acid?
8-(4,5-diphenylpyrazol-1-yl)octanoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-diphenylpyrazol-1-yl)octanoic acid is sourced from PubChem (CID 10090048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).