1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide

C18H27FIN5 — CID 111511147

IUPAC1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C18H26FN5.HI/c1-4-5-13-23(3)18(20-2)21-12-10-16-11-14-24(22-16)17-8-6-15(19)7-9-17;/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyGWOGJJDPBNMSOA-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.48
Rot. Bonds7

About 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111511147) has the molecular formula C18H27FIN5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111511147
Molecular FormulaC18H27FIN5
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C18H26FN5.HI/c1-4-5-13-23(3)18(20-2)21-12-10-16-11-14-24(22-16)17-8-6-15(19)7-9-17;/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H,20,21);1H
InChIKeyGWOGJJDPBNMSOA-UHFFFAOYSA-N
XLogP3.48
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-benzyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111492647
3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420817
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494869
3-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496223
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494551
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111516473
1-cyclopentyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111495773
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513261
1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide
CID 111158514
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111513554
2-ethyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484871

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111511147) is 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCc1ccn(-c2ccc(F)cc2)n1.I.
What is the InChIKey of 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GWOGJJDPBNMSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.HI/c1-4-5-13-23(3)18(20-2)21-12-10-16-11-14-24(22-16)17-8-6-15(19)7-9-17;/h6-9,11,14H,4-5,10,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111511147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).