1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C14H20IN5 — CID 111074814

IUPAC1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCn2cccn2)cc1C.I
InChIInChI=1S/C14H19N5.HI/c1-11-4-5-13(10-12(11)2)18-14(15)16-7-9-19-8-3-6-17-19;/h3-6,8,10H,7,9H2,1-2H3,(H3,15,16,18);1H
InChIKeyMQBMHVFQPHNFSG-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.54
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111074814) has the molecular formula C14H20IN5 and a molecular weight of 385.25 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111074814
Molecular FormulaC14H20IN5
Molecular Weight385.25 g/mol
Exact Mass385.08
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCn2cccn2)cc1C.I
InChIInChI=1S/C14H19N5.HI/c1-11-4-5-13(10-12(11)2)18-14(15)16-7-9-19-8-3-6-17-19;/h3-6,8,10H,7,9H2,1-2H3,(H3,15,16,18);1H
InChIKeyMQBMHVFQPHNFSG-UHFFFAOYSA-N
XLogP2.54
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.54
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-phenyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 110912588
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dimethylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063322
2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 120973355
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111034360
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111034361
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111074814) is 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCn2cccn2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is MQBMHVFQPHNFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5.HI/c1-11-4-5-13(10-12(11)2)18-14(15)16-7-9-19-8-3-6-17-19;/h3-6,8,10H,7,9H2,1-2H3,(H3,15,16,18);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 385.25 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111074814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).