2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C22H26IN5 — CID 111720832

IUPAC2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc(-n2cccn2)cc1)Nc1cccc2c1CCCC2
InChIInChI=1S/C22H25N5.HI/c23-22(26-21-8-3-6-18-5-1-2-7-20(18)21)24-15-13-17-9-11-19(12-10-17)27-16-4-14-25-27;/h3-4,6,8-12,14,16H,1-2,5,7,13,15H2,(H3,23,24,26);1H
InChIKeyFLSWPZHFKRCBKN-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.34
Rot. Bonds5

About 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111720832) has the molecular formula C22H26IN5 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
PubChem CID111720832
Molecular FormulaC22H26IN5
Molecular Weight487.39 g/mol
Exact Mass487.12
IUPAC Name2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc(-n2cccn2)cc1)Nc1cccc2c1CCCC2
InChIInChI=1S/C22H25N5.HI/c23-22(26-21-8-3-6-18-5-1-2-7-20(18)21)24-15-13-17-9-11-19(12-10-17)27-16-4-14-25-27;/h3-4,6,8-12,14,16H,1-2,5,7,13,15H2,(H3,23,24,26);1H
InChIKeyFLSWPZHFKRCBKN-UHFFFAOYSA-N
XLogP4.34
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.34
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

2-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720841
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721247
2-[2-(2-methylimidazol-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142370
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-[2-(pyridin-2-ylamino)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142274
1-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
2-[2-(6-methyl-2-pyridinyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 120662500
2-[2-(5-methylpyrazin-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122098435
2-[2-(1H-indol-3-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720624
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111806657
1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039683
2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111817947

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111720832) is 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is I.N/C(=N\CCc1ccc(-n2cccn2)cc1)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
The InChIKey is FLSWPZHFKRCBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5.HI/c23-22(26-21-8-3-6-18-5-1-2-7-20(18)21)24-15-13-17-9-11-19(12-10-17)27-16-4-14-25-27;/h3-4,6,8-12,14,16H,1-2,5,7,13,15H2,(H3,23,24,26);1H.
What are the key properties of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?
2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111720832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).