3-fluoro-1-octylpyrazole-4,5-diamine

C11H21FN4 — CID 66769921

IUPAC3-fluoro-1-octylpyrazole-4,5-diamine
SMILESCCCCCCCCn1nc(F)c(N)c1N
InChIInChI=1S/C11H21FN4/c1-2-3-4-5-6-7-8-16-11(14)9(13)10(12)15-16/h2-8,13-14H2,1H3
InChIKeySDWIXBZDEIDASN-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.55
Rot. Bonds7

About 3-fluoro-1-octylpyrazole-4,5-diamine

3-fluoro-1-octylpyrazole-4,5-diamine (PubChem CID 66769921) has the molecular formula C11H21FN4 and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-fluoro-1-octylpyrazole-4,5-diamine.

Molecular Properties

Compound Name3-fluoro-1-octylpyrazole-4,5-diamine
PubChem CID66769921
Molecular FormulaC11H21FN4
Molecular Weight228.31 g/mol
Exact Mass228.18
IUPAC Name3-fluoro-1-octylpyrazole-4,5-diamine
SMILESCCCCCCCCn1nc(F)c(N)c1N
InChIInChI=1S/C11H21FN4/c1-2-3-4-5-6-7-8-16-11(14)9(13)10(12)15-16/h2-8,13-14H2,1H3
InChIKeySDWIXBZDEIDASN-UHFFFAOYSA-N
XLogP2.55
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-fluoro-1-octylpyrazole-4,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-octylpyrazole-4,5-diamine?
The IUPAC name of 3-fluoro-1-octylpyrazole-4,5-diamine (CID 66769921) is 3-fluoro-1-octylpyrazole-4,5-diamine.
What is the SMILES notation for 3-fluoro-1-octylpyrazole-4,5-diamine?
The canonical SMILES for 3-fluoro-1-octylpyrazole-4,5-diamine is CCCCCCCCn1nc(F)c(N)c1N.
What is the InChIKey of 3-fluoro-1-octylpyrazole-4,5-diamine?
The InChIKey is SDWIXBZDEIDASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN4/c1-2-3-4-5-6-7-8-16-11(14)9(13)10(12)15-16/h2-8,13-14H2,1H3.
What are the key properties of 3-fluoro-1-octylpyrazole-4,5-diamine?
3-fluoro-1-octylpyrazole-4,5-diamine has a molecular weight of 228.31 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-octylpyrazole-4,5-diamine is sourced from PubChem (CID 66769921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).