9-(3-benzhydrylpyrazol-1-yl)nonanoic acid

C25H30N2O2 — CID 10408084

IUPAC9-(3-benzhydrylpyrazol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1ccc(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H30N2O2/c28-24(29)17-11-3-1-2-4-12-19-27-20-18-23(26-27)25(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18,20,25H,1-4,11-12,17,19H2,(H,28,29)
InChIKeyLQQJJDQDMYPPEA-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.88
Rot. Bonds12

About 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid

9-(3-benzhydrylpyrazol-1-yl)nonanoic acid (PubChem CID 10408084) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(3-benzhydrylpyrazol-1-yl)nonanoic acid
PubChem CID10408084
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name9-(3-benzhydrylpyrazol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1ccc(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C25H30N2O2/c28-24(29)17-11-3-1-2-4-12-19-27-20-18-23(26-27)25(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18,20,25H,1-4,11-12,17,19H2,(H,28,29)
InChIKeyLQQJJDQDMYPPEA-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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Frequently Asked Questions

What is the IUPAC name of 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid?
The IUPAC name of 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid (CID 10408084) is 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid.
What is the SMILES notation for 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid?
The canonical SMILES for 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid is O=C(O)CCCCCCCCn1ccc(C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid?
The InChIKey is LQQJJDQDMYPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-24(29)17-11-3-1-2-4-12-19-27-20-18-23(26-27)25(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18,20,25H,1-4,11-12,17,19H2,(H,28,29).
What are the key properties of 9-(3-benzhydrylpyrazol-1-yl)nonanoic acid?
9-(3-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-(3-benzhydrylpyrazol-1-yl)nonanoic acid is sourced from PubChem (CID 10408084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).