9-(5-benzhydrylpyrazol-1-yl)nonanoic acid

C25H30N2O2 — CID 11741141

IUPAC9-(5-benzhydrylpyrazol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1nccc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O2/c28-24(29)17-11-3-1-2-4-12-20-27-23(18-19-26-27)25(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18-19,25H,1-4,11-12,17,20H2,(H,28,29)
InChIKeyCDOXJFLHCHEIEQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.88
Rot. Bonds12

About 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid

9-(5-benzhydrylpyrazol-1-yl)nonanoic acid (PubChem CID 11741141) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(5-benzhydrylpyrazol-1-yl)nonanoic acid
PubChem CID11741141
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name9-(5-benzhydrylpyrazol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1nccc1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30N2O2/c28-24(29)17-11-3-1-2-4-12-20-27-23(18-19-26-27)25(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18-19,25H,1-4,11-12,17,20H2,(H,28,29)
InChIKeyCDOXJFLHCHEIEQ-UHFFFAOYSA-N
XLogP5.88
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.88
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
{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516172
Cyclohexyl-{3-[4-(2-ethyl-4-phenethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516333
(3,5-Diphenyl-pyrazol-1-yl)-acetic acid
CID 824607
1H-Pyrazole-4-acetic acid, 1,3-diphenyl-
CID 2356939
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
3,4,5-Triphenyl-1H-pyrazole-1-nonanoic acid
CID 131814
{3-[4-(5-Benzyl-1-ethyl-1H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516315

Frequently Asked Questions

What is the IUPAC name of 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid?
The IUPAC name of 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid (CID 11741141) is 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid.
What is the SMILES notation for 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid?
The canonical SMILES for 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid is O=C(O)CCCCCCCCn1nccc1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid?
The InChIKey is CDOXJFLHCHEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-24(29)17-11-3-1-2-4-12-20-27-23(18-19-26-27)25(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18-19,25H,1-4,11-12,17,20H2,(H,28,29).
What are the key properties of 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid?
9-(5-benzhydrylpyrazol-1-yl)nonanoic acid has a molecular weight of 390.53 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-benzhydrylpyrazol-1-yl)nonanoic acid is sourced from PubChem (CID 11741141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).