1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

C20H23FIN5O — CID 111877072

IUPAC1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccn(-c2ccc(OC)cc2)n1.I
InChIInChI=1S/C20H22FN5O.HI/c1-22-20(23-13-15-4-3-5-16(21)12-15)24-14-17-10-11-26(25-17)18-6-8-19(27-2)9-7-18;/h3-12H,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyLIAJBDGDNBNPQG-UHFFFAOYSA-N
MW495.34 g/mol
LogP3.50
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111877072) has the molecular formula C20H23FIN5O and a molecular weight of 495.34 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111877072
Molecular FormulaC20H23FIN5O
Molecular Weight495.34 g/mol
Exact Mass495.09
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccn(-c2ccc(OC)cc2)n1.I
InChIInChI=1S/C20H22FN5O.HI/c1-22-20(23-13-15-4-3-5-16(21)12-15)24-14-17-10-11-26(25-17)18-6-8-19(27-2)9-7-18;/h3-12H,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyLIAJBDGDNBNPQG-UHFFFAOYSA-N
XLogP3.50
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420771
1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217042
3-fluoro-N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]benzamide
CID 136578868
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259009
1-(furan-2-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 75493916
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111589898
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377502
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111877072) is 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(F)c1)NCc1ccn(-c2ccc(OC)cc2)n1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LIAJBDGDNBNPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O.HI/c1-22-20(23-13-15-4-3-5-16(21)12-15)24-14-17-10-11-26(25-17)18-6-8-19(27-2)9-7-18;/h3-12H,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 495.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).