methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate

C31H34N2O2 — CID 15725722

IUPACmethyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate
SMILESCOC(=O)CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H34N2O2/c1-35-28(34)23-15-4-2-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,2-5,15-16,23-24H2,1H3
InChIKeyGJEJCXGNOUTVOJ-UHFFFAOYSA-N
MW466.63 g/mol
LogP7.79
Rot. Bonds12

About methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate

methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate (PubChem CID 15725722) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate
PubChem CID15725722
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Namemethyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate
SMILESCOC(=O)CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H34N2O2/c1-35-28(34)23-15-4-2-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,2-5,15-16,23-24H2,1H3
InChIKeyGJEJCXGNOUTVOJ-UHFFFAOYSA-N
XLogP7.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Triphenyl-1H-pyrazole-1-nonanoic acid
CID 131814
Cyclohexyl-{3-[4-(2-ethyl-5-phenyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516344
8-(4,5-Diphenyl-pyrazol-1-yl)-octanoic acid
CID 10090048
9-(3,4-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10090958
9-(4,5-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10452166
2-[6-(3,4,5-Triphenylpyrazol-1-yl)hexoxy]acetic acid
CID 15725740
2-[1-[(2-Benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67608154
1-Isobutyl-3,4-diphenylpyrazole-5-acetic acid
CID 68676
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190634
[2-(3,5-Dimethylpyrazol-1-yl)cyclohexyl] 3-phenylpropanoate
CID 4418252
8-(3,4,5-Triphenylpyrazol-1-yl)octanoic acid
CID 15725725
3,4,5-triphenyl-1H-pyrazole-1-decanoic acid
CID 15725726

Frequently Asked Questions

What is the IUPAC name of methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate?
The IUPAC name of methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate (CID 15725722) is methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate.
What is the SMILES notation for methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate?
The canonical SMILES for methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate is COC(=O)CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate?
The InChIKey is GJEJCXGNOUTVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-35-28(34)23-15-4-2-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,2-5,15-16,23-24H2,1H3.
What are the key properties of methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate?
methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate has a molecular weight of 466.63 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoate is sourced from PubChem (CID 15725722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).