4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride

C14H15BrClN5O — CID 89389266

IUPAC4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride
SMILESCn1ncc2c1CCCC2(O)C1=C2C=NC=C[NH+]2C(Br)=N1.[Cl-]
InChIInChI=1S/C14H14BrN5O.ClH/c1-19-10-3-2-4-14(21,9(10)7-17-19)12-11-8-16-5-6-20(11)13(15)18-12;/h5-8,21H,2-4H2,1H3;1H
InChIKeyOPQJKNODXVUQRG-UHFFFAOYSA-N
MW384.67 g/mol
LogP-2.64
Rot. Bonds1

About 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride

4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride (PubChem CID 89389266) has the molecular formula C14H15BrClN5O and a molecular weight of 384.67 g/mol. Its IUPAC name is 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride.

Molecular Properties

Compound Name4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride
PubChem CID89389266
Molecular FormulaC14H15BrClN5O
Molecular Weight384.67 g/mol
Exact Mass383.01
IUPAC Name4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride
SMILESCn1ncc2c1CCCC2(O)C1=C2C=NC=C[NH+]2C(Br)=N1.[Cl-]
InChIInChI=1S/C14H14BrN5O.ClH/c1-19-10-3-2-4-14(21,9(10)7-17-19)12-11-8-16-5-6-20(11)13(15)18-12;/h5-8,21H,2-4H2,1H3;1H
InChIKeyOPQJKNODXVUQRG-UHFFFAOYSA-N
XLogP-2.64
TPSA67.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.67
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride?
The IUPAC name of 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride (CID 89389266) is 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride.
What is the SMILES notation for 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride?
The canonical SMILES for 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride is Cn1ncc2c1CCCC2(O)C1=C2C=NC=C[NH+]2C(Br)=N1.[Cl-].
What is the InChIKey of 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride?
The InChIKey is OPQJKNODXVUQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O.ClH/c1-19-10-3-2-4-14(21,9(10)7-17-19)12-11-8-16-5-6-20(11)13(15)18-12;/h5-8,21H,2-4H2,1H3;1H.
What are the key properties of 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride?
4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride has a molecular weight of 384.67 g/mol, XLogP of -2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4H-imidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol chloride is sourced from PubChem (CID 89389266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).