1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C19H22FIN6 — CID 111876464

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccnc(-n2cccn2)c1.I
InChIInChI=1S/C19H21FN6.HI/c1-2-21-19(23-13-15-5-3-6-17(20)11-15)24-14-16-7-9-22-18(12-16)26-10-4-8-25-26;/h3-12H,2,13-14H2,1H3,(H2,21,23,24);1H
InChIKeyVOYSQCVWRJAMFR-UHFFFAOYSA-N
MW480.33 g/mol
LogP3.28
Rot. Bonds6

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111876464) has the molecular formula C19H22FIN6 and a molecular weight of 480.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111876464
Molecular FormulaC19H22FIN6
Molecular Weight480.33 g/mol
Exact Mass480.09
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccnc(-n2cccn2)c1.I
InChIInChI=1S/C19H21FN6.HI/c1-2-21-19(23-13-15-5-3-6-17(20)11-15)24-14-16-7-9-22-18(12-16)26-10-4-8-25-26;/h3-12H,2,13-14H2,1H3,(H2,21,23,24);1H
InChIKeyVOYSQCVWRJAMFR-UHFFFAOYSA-N
XLogP3.28
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 53.28
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

1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871173
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
1-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013146
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111216673
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111605132
1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111171586
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111948740
1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111552012

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111876464) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCc1ccnc(-n2cccn2)c1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is VOYSQCVWRJAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6.HI/c1-2-21-19(23-13-15-5-3-6-17(20)11-15)24-14-16-7-9-22-18(12-16)26-10-4-8-25-26;/h3-12H,2,13-14H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 480.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111876464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).