3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole

C13H17IN4 — CID 58042236

IUPAC3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole
SMILESCCN1CCN(c2n[nH]c3ccc(I)cc23)CC1
InChIInChI=1S/C13H17IN4/c1-2-17-5-7-18(8-6-17)13-11-9-10(14)3-4-12(11)15-16-13/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyRTHBFMILIPSVPQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.31
Rot. Bonds2

About 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole

3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole (PubChem CID 58042236) has the molecular formula C13H17IN4 and a molecular weight of 356.21 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole
PubChem CID58042236
Molecular FormulaC13H17IN4
Molecular Weight356.21 g/mol
Exact Mass356.05
IUPAC Name3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole
SMILESCCN1CCN(c2n[nH]c3ccc(I)cc23)CC1
InChIInChI=1S/C13H17IN4/c1-2-17-5-7-18(8-6-17)13-11-9-10(14)3-4-12(11)15-16-13/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyRTHBFMILIPSVPQ-UHFFFAOYSA-N
XLogP2.31
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole (CID 58042236) is 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole is CCN1CCN(c2n[nH]c3ccc(I)cc23)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole?
The InChIKey is RTHBFMILIPSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4/c1-2-17-5-7-18(8-6-17)13-11-9-10(14)3-4-12(11)15-16-13/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole?
3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole has a molecular weight of 356.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole is sourced from PubChem (CID 58042236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).