1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H27FIN5 — CID 109401742

IUPAC1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C18H26FN5.HI/c1-5-16-15(17(6-2)24(4)23-16)12-22-18(20-3)21-11-13-7-9-14(19)10-8-13;/h7-10H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeySDMNTIJHJHSNIO-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.17
Rot. Bonds6

About 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109401742) has the molecular formula C18H27FIN5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109401742
Molecular FormulaC18H27FIN5
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C18H26FN5.HI/c1-5-16-15(17(6-2)24(4)23-16)12-22-18(20-3)21-11-13-7-9-14(19)10-8-13;/h7-10H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeySDMNTIJHJHSNIO-UHFFFAOYSA-N
XLogP3.17
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.17
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-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 109401750
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109404990
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 109402268
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 109401559
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 109401154
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109407217
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109402720
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109402977
1-[(2-chlorophenyl)methyl]-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109401386
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109406984
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 109394184

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 109401742) is 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N\C)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SDMNTIJHJHSNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.HI/c1-5-16-15(17(6-2)24(4)23-16)12-22-18(20-3)21-11-13-7-9-14(19)10-8-13;/h7-10H,5-6,11-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109401742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).