1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H23FIN5 — CID 111286134

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C20H22FN5.HI/c1-22-20(25(2)14-16-7-6-8-18(21)11-16)23-12-17-13-24-26(15-17)19-9-4-3-5-10-19;/h3-11,13,15H,12,14H2,1-2H3,(H,22,23);1H
InChIKeyUSFGYOKIKGRUMK-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.84
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111286134) has the molecular formula C20H23FIN5 and a molecular weight of 479.34 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111286134
Molecular FormulaC20H23FIN5
Molecular Weight479.34 g/mol
Exact Mass479.10
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C20H22FN5.HI/c1-22-20(25(2)14-16-7-6-8-18(21)11-16)23-12-17-13-24-26(15-17)19-9-4-3-5-10-19;/h3-11,13,15H,12,14H2,1-2H3,(H,22,23);1H
InChIKeyUSFGYOKIKGRUMK-UHFFFAOYSA-N
XLogP3.84
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.84
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-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
1,2-dimethyl-3-[(1-methylpyrrol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 119154840
3-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119131427
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111396071
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519500
1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109499066
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414604
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111285140
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111286134) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnn(-c2ccccc2)c1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is USFGYOKIKGRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5.HI/c1-22-20(25(2)14-16-7-6-8-18(21)11-16)23-12-17-13-24-26(15-17)19-9-4-3-5-10-19;/h3-11,13,15H,12,14H2,1-2H3,(H,22,23);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 479.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111286134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).