2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H19F3IN5 — CID 109471920

IUPAC2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C15H18F3N5.HI/c1-19-14(20-9-7-15(16,17)18)21-11-12-3-5-13(6-4-12)23-10-2-8-22-23;/h2-6,8,10H,7,9,11H2,1H3,(H2,19,20,21);1H
InChIKeyZRAISKNEMGKCEZ-UHFFFAOYSA-N
MW453.25 g/mol
LogP3.11
Rot. Bonds5

About 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471920) has the molecular formula C15H19F3IN5 and a molecular weight of 453.25 g/mol. Its IUPAC name is 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471920
Molecular FormulaC15H19F3IN5
Molecular Weight453.25 g/mol
Exact Mass453.06
IUPAC Name2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C15H18F3N5.HI/c1-19-14(20-9-7-15(16,17)18)21-11-12-3-5-13(6-4-12)23-10-2-8-22-23;/h2-6,8,10H,7,9,11H2,1H3,(H2,19,20,21);1H
InChIKeyZRAISKNEMGKCEZ-UHFFFAOYSA-N
XLogP3.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 53.11
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-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856425
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857978
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111894589
1,2-dimethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydrobromide
CID 75532344
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1-prop-2-enyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110981048
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111854071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471920) is 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZRAISKNEMGKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5.HI/c1-19-14(20-9-7-15(16,17)18)21-11-12-3-5-13(6-4-12)23-10-2-8-22-23;/h2-6,8,10H,7,9,11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 453.25 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).