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

C14H16BrN6O+ — CID 71226781

IUPAC4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol
SMILESCn1ncc2c1CCCC2(O)C1=C2C=NC=C[N+]2(N)C(Br)=N1
InChIInChI=1S/C14H16BrN6O/c1-20-10-3-2-4-14(22,9(10)7-18-20)12-11-8-17-5-6-21(11,16)13(15)19-12/h5-8,22H,2-4,16H2,1H3/q+1
InChIKeyFXLIMMSKOFVDEB-UHFFFAOYSA-N
MW364.23 g/mol
LogP1.17
Rot. Bonds1

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

4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol (PubChem CID 71226781) has the molecular formula C14H16BrN6O+ and a molecular weight of 364.23 g/mol. Its IUPAC name is 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol.

Molecular Properties

Compound Name4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol
PubChem CID71226781
Molecular FormulaC14H16BrN6O+
Molecular Weight364.23 g/mol
Exact Mass363.06
IUPAC Name4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol
SMILESCn1ncc2c1CCCC2(O)C1=C2C=NC=C[N+]2(N)C(Br)=N1
InChIInChI=1S/C14H16BrN6O/c1-20-10-3-2-4-14(22,9(10)7-18-20)12-11-8-17-5-6-21(11,16)13(15)19-12/h5-8,22H,2-4,16H2,1H3/q+1
InChIKeyFXLIMMSKOFVDEB-UHFFFAOYSA-N
XLogP1.17
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol?
The IUPAC name of 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol (CID 71226781) is 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol.
What is the SMILES notation for 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol?
The canonical SMILES for 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol is Cn1ncc2c1CCCC2(O)C1=C2C=NC=C[N+]2(N)C(Br)=N1.
What is the InChIKey of 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol?
The InChIKey is FXLIMMSKOFVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN6O/c1-20-10-3-2-4-14(22,9(10)7-18-20)12-11-8-17-5-6-21(11,16)13(15)19-12/h5-8,22H,2-4,16H2,1H3/q+1.
What are the key properties of 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol?
4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol has a molecular weight of 364.23 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-bromoimidazo[1,5-a]pyrazin-4-ium-1-yl)-1-methyl-6,7-dihydro-5H-indazol-4-ol is sourced from PubChem (CID 71226781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).