3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole

C13H17FN2O — CID 59494345

IUPAC3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole
SMILESCCc1nn(CCCOC)c2ccc(F)cc12
InChIInChI=1S/C13H17FN2O/c1-3-12-11-9-10(14)5-6-13(11)16(15-12)7-4-8-17-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBMLRUSNGNSFYSM-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.77
Rot. Bonds5

About 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole

3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole (PubChem CID 59494345) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole.

Molecular Properties

Compound Name3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole
PubChem CID59494345
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole
SMILESCCc1nn(CCCOC)c2ccc(F)cc12
InChIInChI=1S/C13H17FN2O/c1-3-12-11-9-10(14)5-6-13(11)16(15-12)7-4-8-17-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyBMLRUSNGNSFYSM-UHFFFAOYSA-N
XLogP2.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
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 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole?
The IUPAC name of 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole (CID 59494345) is 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole.
What is the SMILES notation for 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole?
The canonical SMILES for 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole is CCc1nn(CCCOC)c2ccc(F)cc12.
What is the InChIKey of 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole?
The InChIKey is BMLRUSNGNSFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-12-11-9-10(14)5-6-13(11)16(15-12)7-4-8-17-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole?
3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole has a molecular weight of 236.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-1-(3-methoxypropyl)indazole is sourced from PubChem (CID 59494345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).