2-(4-phenylbutyl)-1H-indazol-3-one

C17H18N2O — CID 14898718

IUPAC2-(4-phenylbutyl)-1H-indazol-3-one
SMILESO=c1c2ccccc2[nH]n1CCCCc1ccccc1
InChIInChI=1S/C17H18N2O/c20-17-15-11-4-5-12-16(15)18-19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2
InChIKeyVMGHZFARQGLROM-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-phenylbutyl)-1H-indazol-3-one

2-(4-phenylbutyl)-1H-indazol-3-one (PubChem CID 14898718) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(4-phenylbutyl)-1H-indazol-3-one.

Molecular Properties

Compound Name2-(4-phenylbutyl)-1H-indazol-3-one
PubChem CID14898718
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(4-phenylbutyl)-1H-indazol-3-one
SMILESO=c1c2ccccc2[nH]n1CCCCc1ccccc1
InChIInChI=1S/C17H18N2O/c20-17-15-11-4-5-12-16(15)18-19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2
InChIKeyVMGHZFARQGLROM-UHFFFAOYSA-N
XLogP3.35
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutyl)-1H-indazol-3-one?
The IUPAC name of 2-(4-phenylbutyl)-1H-indazol-3-one (CID 14898718) is 2-(4-phenylbutyl)-1H-indazol-3-one.
What is the SMILES notation for 2-(4-phenylbutyl)-1H-indazol-3-one?
The canonical SMILES for 2-(4-phenylbutyl)-1H-indazol-3-one is O=c1c2ccccc2[nH]n1CCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutyl)-1H-indazol-3-one?
The InChIKey is VMGHZFARQGLROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c20-17-15-11-4-5-12-16(15)18-19(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,18H,6-7,10,13H2.
What are the key properties of 2-(4-phenylbutyl)-1H-indazol-3-one?
2-(4-phenylbutyl)-1H-indazol-3-one has a molecular weight of 266.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)-1H-indazol-3-one is sourced from PubChem (CID 14898718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).