1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C19H22IN5 — CID 111039969

IUPAC1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2cnn(-c3ccccc3)c2)cc1.I
InChIInChI=1S/C19H21N5.HI/c1-15-7-9-17(10-8-15)23-19(20)21-12-11-16-13-22-24(14-16)18-5-3-2-4-6-18;/h2-10,13-14H,11-12H2,1H3,(H3,20,21,23);1H
InChIKeyZAMKELCVJKYTRN-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.77
Rot. Bonds5

About 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111039969) has the molecular formula C19H22IN5 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111039969
Molecular FormulaC19H22IN5
Molecular Weight447.32 g/mol
Exact Mass447.09
IUPAC Name1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2cnn(-c3ccccc3)c2)cc1.I
InChIInChI=1S/C19H21N5.HI/c1-15-7-9-17(10-8-15)23-19(20)21-12-11-16-13-22-24(14-16)18-5-3-2-4-6-18;/h2-10,13-14H,11-12H2,1H3,(H3,20,21,23);1H
InChIKeyZAMKELCVJKYTRN-UHFFFAOYSA-N
XLogP3.77
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.77
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-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111039976
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-phenylguanidine;hydroiodide
CID 110916157
2-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720841
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-(2-methylpropyl)-1-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039957
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 55505000
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-(4-methylphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069790
N-(4-methylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416540
1-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine
CID 111126696

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111039969) is 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCc2cnn(-c3ccccc3)c2)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZAMKELCVJKYTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5.HI/c1-15-7-9-17(10-8-15)23-19(20)21-12-11-16-13-22-24(14-16)18-5-3-2-4-6-18;/h2-10,13-14H,11-12H2,1H3,(H3,20,21,23);1H.
What are the key properties of 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111039969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).