4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one

C21H20FN3O — CID 122499738

IUPAC4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one
SMILESCCCCNc1cc2ccccc2c2[nH]n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C21H20FN3O/c1-2-3-11-23-18-12-14-7-4-5-10-17(14)20-19(18)21(26)25(24-20)16-9-6-8-15(22)13-16/h4-10,12-13,23-24H,2-3,11H2,1H3
InChIKeySGJGZDXJTCEWLF-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.82
Rot. Bonds5

About 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one

4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one (PubChem CID 122499738) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one.

Molecular Properties

Compound Name4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one
PubChem CID122499738
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one
SMILESCCCCNc1cc2ccccc2c2[nH]n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C21H20FN3O/c1-2-3-11-23-18-12-14-7-4-5-10-17(14)20-19(18)21(26)25(24-20)16-9-6-8-15(22)13-16/h4-10,12-13,23-24H,2-3,11H2,1H3
InChIKeySGJGZDXJTCEWLF-UHFFFAOYSA-N
XLogP4.82
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one?
The IUPAC name of 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one (CID 122499738) is 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one.
What is the SMILES notation for 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one?
The canonical SMILES for 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one is CCCCNc1cc2ccccc2c2[nH]n(-c3cccc(F)c3)c(=O)c12.
What is the InChIKey of 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one?
The InChIKey is SGJGZDXJTCEWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-2-3-11-23-18-12-14-7-4-5-10-17(14)20-19(18)21(26)25(24-20)16-9-6-8-15(22)13-16/h4-10,12-13,23-24H,2-3,11H2,1H3.
What are the key properties of 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one?
4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one has a molecular weight of 349.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-2-(3-fluorophenyl)-1H-benzo[g]indazol-3-one is sourced from PubChem (CID 122499738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).