2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

C15H22IN5 — CID 120913487

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cc(C)nn2C)cc1.I
InChIInChI=1S/C15H21N5.HI/c1-4-12-5-7-13(8-6-12)18-15(16)17-10-14-9-11(2)19-20(14)3;/h5-9H,4,10H2,1-3H3,(H3,16,17,18);1H
InChIKeyYRVQWZLKJCTKEK-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.84
Rot. Bonds4

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 120913487) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID120913487
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cc(C)nn2C)cc1.I
InChIInChI=1S/C15H21N5.HI/c1-4-12-5-7-13(8-6-12)18-15(16)17-10-14-9-11(2)19-20(14)3;/h5-9H,4,10H2,1-3H3,(H3,16,17,18);1H
InChIKeyYRVQWZLKJCTKEK-UHFFFAOYSA-N
XLogP2.84
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.84
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-ethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine
CID 120603210
1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111064745
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-(4-ethylphenyl)-2-prop-2-enylguanidine;hydroiodide
CID 111023973
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
N'-[(2,5-dimethylpyrazol-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120913464
2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111076957
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 120913487) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2cc(C)nn2C)cc1.I.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is YRVQWZLKJCTKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-4-12-5-7-13(8-6-12)18-15(16)17-10-14-9-11(2)19-20(14)3;/h5-9H,4,10H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 120913487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).