2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride

C9H9ClN6 — CID 142741914

IUPAC2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride
SMILES[Cl-].c1cc(-c2[nH]cc[n+]2-c2ccn[nH]2)[nH]n1
InChIInChI=1S/C9H8N6.ClH/c1-3-11-13-7(1)9-10-5-6-15(9)8-2-4-12-14-8;/h1-6H,(H2,10,11,12,13,14);1H
InChIKeyUMADKHWDJYWTNC-UHFFFAOYSA-N
MW236.67 g/mol
LogP-2.59
Rot. Bonds2

About 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride

2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride (PubChem CID 142741914) has the molecular formula C9H9ClN6 and a molecular weight of 236.67 g/mol. Its IUPAC name is 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride
PubChem CID142741914
Molecular FormulaC9H9ClN6
Molecular Weight236.67 g/mol
Exact Mass236.06
IUPAC Name2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride
SMILES[Cl-].c1cc(-c2[nH]cc[n+]2-c2ccn[nH]2)[nH]n1
InChIInChI=1S/C9H8N6.ClH/c1-3-11-13-7(1)9-10-5-6-15(9)8-2-4-12-14-8;/h1-6H,(H2,10,11,12,13,14);1H
InChIKeyUMADKHWDJYWTNC-UHFFFAOYSA-N
XLogP-2.59
TPSA77.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 5-2.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride?
The IUPAC name of 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride (CID 142741914) is 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride?
The canonical SMILES for 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride is [Cl-].c1cc(-c2[nH]cc[n+]2-c2ccn[nH]2)[nH]n1.
What is the InChIKey of 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride?
The InChIKey is UMADKHWDJYWTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6.ClH/c1-3-11-13-7(1)9-10-5-6-15(9)8-2-4-12-14-8;/h1-6H,(H2,10,11,12,13,14);1H.
What are the key properties of 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride?
2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride has a molecular weight of 236.67 g/mol, XLogP of -2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1H-pyrazol-5-yl)-1H-imidazol-3-ium chloride is sourced from PubChem (CID 142741914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).