1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C14H19FIN5 — CID 111285140

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C14H18FN5.HI/c1-16-14(17-9-13-6-7-18-19-13)20(2)10-11-4-3-5-12(15)8-11;/h3-8H,9-10H2,1-2H3,(H,16,17)(H,18,19);1H
InChIKeySXXQXUVATKUYHX-UHFFFAOYSA-N
MW403.24 g/mol
LogP2.37
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111285140) has the molecular formula C14H19FIN5 and a molecular weight of 403.24 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111285140
Molecular FormulaC14H19FIN5
Molecular Weight403.24 g/mol
Exact Mass403.07
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C14H18FN5.HI/c1-16-14(17-9-13-6-7-18-19-13)20(2)10-11-4-3-5-12(15)8-11;/h3-8H,9-10H2,1-2H3,(H,16,17)(H,18,19);1H
InChIKeySXXQXUVATKUYHX-UHFFFAOYSA-N
XLogP2.37
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111877893
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111286656
3-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119131427
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286046
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285876
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111285140) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccn[nH]1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is SXXQXUVATKUYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5.HI/c1-16-14(17-9-13-6-7-18-19-13)20(2)10-11-4-3-5-12(15)8-11;/h3-8H,9-10H2,1-2H3,(H,16,17)(H,18,19);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 403.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111285140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).