4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine

C13H16N5+ — CID 9284568

IUPAC4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine
SMILESCc1ccc(-[n+]2[nH]cc(C3=NCCN3)c2N)cc1
InChIInChI=1S/C13H15N5/c1-9-2-4-10(5-3-9)18-12(14)11(8-17-18)13-15-6-7-16-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)/p+1
InChIKeyFYAVINGRWRNDQU-UHFFFAOYSA-O
MW242.31 g/mol
LogP0.53
Rot. Bonds2

About 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine

4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine (PubChem CID 9284568) has the molecular formula C13H16N5+ and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine
PubChem CID9284568
Molecular FormulaC13H16N5+
Molecular Weight242.31 g/mol
Exact Mass242.14
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine
SMILESCc1ccc(-[n+]2[nH]cc(C3=NCCN3)c2N)cc1
InChIInChI=1S/C13H15N5/c1-9-2-4-10(5-3-9)18-12(14)11(8-17-18)13-15-6-7-16-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)/p+1
InChIKeyFYAVINGRWRNDQU-UHFFFAOYSA-O
XLogP0.53
TPSA70.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine (CID 9284568) is 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine is Cc1ccc(-[n+]2[nH]cc(C3=NCCN3)c2N)cc1.
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine?
The InChIKey is FYAVINGRWRNDQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N5/c1-9-2-4-10(5-3-9)18-12(14)11(8-17-18)13-15-6-7-16-13/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)/p+1.
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine?
4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine has a molecular weight of 242.31 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-yl)-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-amine is sourced from PubChem (CID 9284568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).