5-but-1-ynyl-4-fluoro-1H-indazole

C11H9FN2 — CID 123393114

IUPAC5-but-1-ynyl-4-fluoro-1H-indazole
SMILESCCC#Cc1ccc2[nH]ncc2c1F
InChIInChI=1S/C11H9FN2/c1-2-3-4-8-5-6-10-9(11(8)12)7-13-14-10/h5-7H,2H2,1H3,(H,13,14)
InChIKeyKSBRWLCVUDVBRL-UHFFFAOYSA-N
MW188.20 g/mol
LogP2.46
Rot. Bonds

About 5-but-1-ynyl-4-fluoro-1H-indazole

5-but-1-ynyl-4-fluoro-1H-indazole (PubChem CID 123393114) has the molecular formula C11H9FN2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 5-but-1-ynyl-4-fluoro-1H-indazole.

Molecular Properties

Compound Name5-but-1-ynyl-4-fluoro-1H-indazole
PubChem CID123393114
Molecular FormulaC11H9FN2
Molecular Weight188.20 g/mol
Exact Mass188.07
IUPAC Name5-but-1-ynyl-4-fluoro-1H-indazole
SMILESCCC#Cc1ccc2[nH]ncc2c1F
InChIInChI=1S/C11H9FN2/c1-2-3-4-8-5-6-10-9(11(8)12)7-13-14-10/h5-7H,2H2,1H3,(H,13,14)
InChIKeyKSBRWLCVUDVBRL-UHFFFAOYSA-N
XLogP2.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-4-fluoro-1H-indazole?
The IUPAC name of 5-but-1-ynyl-4-fluoro-1H-indazole (CID 123393114) is 5-but-1-ynyl-4-fluoro-1H-indazole.
What is the SMILES notation for 5-but-1-ynyl-4-fluoro-1H-indazole?
The canonical SMILES for 5-but-1-ynyl-4-fluoro-1H-indazole is CCC#Cc1ccc2[nH]ncc2c1F.
What is the InChIKey of 5-but-1-ynyl-4-fluoro-1H-indazole?
The InChIKey is KSBRWLCVUDVBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2/c1-2-3-4-8-5-6-10-9(11(8)12)7-13-14-10/h5-7H,2H2,1H3,(H,13,14).
What are the key properties of 5-but-1-ynyl-4-fluoro-1H-indazole?
5-but-1-ynyl-4-fluoro-1H-indazole has a molecular weight of 188.20 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-4-fluoro-1H-indazole is sourced from PubChem (CID 123393114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).