2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide

C10H14IN3 — CID 2852153

IUPAC2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide
SMILESC[N+]1(c2ccccc2)CCC(N)=N1.[I-]
InChIInChI=1S/C10H14N3.HI/c1-13(8-7-10(11)12-13)9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3,(H2,11,12);1H/q+1;/p-1
InChIKeyJMXACMILHGTPPM-UHFFFAOYSA-M
MW303.15 g/mol
LogP-1.70
Rot. Bonds1

About 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide

2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide (PubChem CID 2852153) has the molecular formula C10H14IN3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide.

Molecular Properties

Compound Name2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide
PubChem CID2852153
Molecular FormulaC10H14IN3
Molecular Weight303.15 g/mol
Exact Mass303.02
IUPAC Name2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide
SMILESC[N+]1(c2ccccc2)CCC(N)=N1.[I-]
InChIInChI=1S/C10H14N3.HI/c1-13(8-7-10(11)12-13)9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3,(H2,11,12);1H/q+1;/p-1
InChIKeyJMXACMILHGTPPM-UHFFFAOYSA-M
XLogP-1.70
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide?
The IUPAC name of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide (CID 2852153) is 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide.
What is the SMILES notation for 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide?
The canonical SMILES for 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide is C[N+]1(c2ccccc2)CCC(N)=N1.[I-].
What is the InChIKey of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide?
The InChIKey is JMXACMILHGTPPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N3.HI/c1-13(8-7-10(11)12-13)9-5-3-2-4-6-9;/h2-6H,7-8H2,1H3,(H2,11,12);1H/q+1;/p-1.
What are the key properties of 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide?
2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide has a molecular weight of 303.15 g/mol, XLogP of -1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-3,4-dihydropyrazol-2-ium-5-amine iodide is sourced from PubChem (CID 2852153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).