2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C12H16IN5 — CID 110028939

IUPAC2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCn1cc(CN=C(N)N)c(-c2ccccc2)n1.I
InChIInChI=1S/C12H15N5.HI/c1-17-8-10(7-15-12(13)14)11(16-17)9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3,(H4,13,14,15);1H
InChIKeyBUFNFFPRXTYKPM-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.48
Rot. Bonds3

About 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110028939) has the molecular formula C12H16IN5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110028939
Molecular FormulaC12H16IN5
Molecular Weight357.20 g/mol
Exact Mass357.05
IUPAC Name2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCn1cc(CN=C(N)N)c(-c2ccccc2)n1.I
InChIInChI=1S/C12H15N5.HI/c1-17-8-10(7-15-12(13)14)11(16-17)9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3,(H4,13,14,15);1H
InChIKeyBUFNFFPRXTYKPM-UHFFFAOYSA-N
XLogP1.48
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 110028939) is 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is Cn1cc(CN=C(N)N)c(-c2ccccc2)n1.I.
What is the InChIKey of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BUFNFFPRXTYKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5.HI/c1-17-8-10(7-15-12(13)14)11(16-17)9-5-3-2-4-6-9;/h2-6,8H,7H2,1H3,(H4,13,14,15);1H.
What are the key properties of 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 357.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110028939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).