3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole

C11H9IN4 — CID 90391133

IUPAC3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole
SMILESCn1cc(-c2ccc3n[nH]c(I)c3c2)cn1
InChIInChI=1S/C11H9IN4/c1-16-6-8(5-13-16)7-2-3-10-9(4-7)11(12)15-14-10/h2-6H,1H3,(H,14,15)
InChIKeyLJDMEDPEWMPXAK-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.57
Rot. Bonds1

About 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole

3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole (PubChem CID 90391133) has the molecular formula C11H9IN4 and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole.

Molecular Properties

Compound Name3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole
PubChem CID90391133
Molecular FormulaC11H9IN4
Molecular Weight324.13 g/mol
Exact Mass323.99
IUPAC Name3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole
SMILESCn1cc(-c2ccc3n[nH]c(I)c3c2)cn1
InChIInChI=1S/C11H9IN4/c1-16-6-8(5-13-16)7-2-3-10-9(4-7)11(12)15-14-10/h2-6H,1H3,(H,14,15)
InChIKeyLJDMEDPEWMPXAK-UHFFFAOYSA-N
XLogP2.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.57
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-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole?
The IUPAC name of 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole (CID 90391133) is 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole.
What is the SMILES notation for 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole?
The canonical SMILES for 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole is Cn1cc(-c2ccc3n[nH]c(I)c3c2)cn1.
What is the InChIKey of 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole?
The InChIKey is LJDMEDPEWMPXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN4/c1-16-6-8(5-13-16)7-2-3-10-9(4-7)11(12)15-14-10/h2-6H,1H3,(H,14,15).
What are the key properties of 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole?
3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole has a molecular weight of 324.13 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(1-methylpyrazol-4-yl)-2H-indazole is sourced from PubChem (CID 90391133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).