2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide

C13H18IN5 — CID 110916157

IUPAC2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
SMILESCn1cc(CC/N=C(\N)Nc2ccccc2)cn1.I
InChIInChI=1S/C13H17N5.HI/c1-18-10-11(9-16-18)7-8-15-13(14)17-12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3,(H3,14,15,17);1H
InChIKeyCTJJQMGPVDZDDU-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide

2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide (PubChem CID 110916157) has the molecular formula C13H18IN5 and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
PubChem CID110916157
Molecular FormulaC13H18IN5
Molecular Weight371.23 g/mol
Exact Mass371.06
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
SMILESCn1cc(CC/N=C(\N)Nc2ccccc2)cn1.I
InChIInChI=1S/C13H17N5.HI/c1-18-10-11(9-16-18)7-8-15-13(14)17-12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3,(H3,14,15,17);1H
InChIKeyCTJJQMGPVDZDDU-UHFFFAOYSA-N
XLogP2.01
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.01
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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Related Compounds

1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066873
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119119227
1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039969
1-(4-ethylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111039976
1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098480
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721247
1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098494
2-[2-(1-methylpyrazol-3-yl)ethyl]-1-phenylguanidine
CID 113435090
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide (CID 110916157) is 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide is Cn1cc(CC/N=C(\N)Nc2ccccc2)cn1.I.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide?
The InChIKey is CTJJQMGPVDZDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5.HI/c1-18-10-11(9-16-18)7-8-15-13(14)17-12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3,(H3,14,15,17);1H.
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide?
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide has a molecular weight of 371.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110916157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).