N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine

C17H22FN3 — CID 57332759

IUPACN-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESCCCCNc1c2c(nn1-c1cccc(F)c1)CCCC2
InChIInChI=1S/C17H22FN3/c1-2-3-11-19-17-15-9-4-5-10-16(15)20-21(17)14-8-6-7-13(18)12-14/h6-8,12,19H,2-5,9-11H2,1H3
InChIKeyGNOCAYKKRBMOKF-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.10
Rot. Bonds5

About N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine

N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine (PubChem CID 57332759) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine.

Molecular Properties

Compound NameN-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine
PubChem CID57332759
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC NameN-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine
SMILESCCCCNc1c2c(nn1-c1cccc(F)c1)CCCC2
InChIInChI=1S/C17H22FN3/c1-2-3-11-19-17-15-9-4-5-10-16(15)20-21(17)14-8-6-7-13(18)12-14/h6-8,12,19H,2-5,9-11H2,1H3
InChIKeyGNOCAYKKRBMOKF-UHFFFAOYSA-N
XLogP4.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.10
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 N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The IUPAC name of N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine (CID 57332759) is N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine.
What is the SMILES notation for N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The canonical SMILES for N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine is CCCCNc1c2c(nn1-c1cccc(F)c1)CCCC2.
What is the InChIKey of N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
The InChIKey is GNOCAYKKRBMOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-2-3-11-19-17-15-9-4-5-10-16(15)20-21(17)14-8-6-7-13(18)12-14/h6-8,12,19H,2-5,9-11H2,1H3.
What are the key properties of N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine?
N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine has a molecular weight of 287.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-amine is sourced from PubChem (CID 57332759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).