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

C22H33FIN5 — CID 109404138

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C22H32FN5.HI/c1-5-19-18(20(6-2)28(4)27-19)14-25-21(24-7-3)26-15-22(11-12-22)16-9-8-10-17(23)13-16;/h8-10,13H,5-7,11-12,14-15H2,1-4H3,(H2,24,25,26);1H
InChIKeyATZBMQAZMQMBGD-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.09
Rot. Bonds8

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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 109404138) has the molecular formula C22H33FIN5 and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID109404138
Molecular FormulaC22H33FIN5
Molecular Weight513.44 g/mol
Exact Mass513.18
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C22H32FN5.HI/c1-5-19-18(20(6-2)28(4)27-19)14-25-21(24-7-3)26-15-22(11-12-22)16-9-8-10-17(23)13-16;/h8-10,13H,5-7,11-12,14-15H2,1-4H3,(H2,24,25,26);1H
InChIKeyATZBMQAZMQMBGD-UHFFFAOYSA-N
XLogP4.09
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.09
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-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111638244
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 109404127
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639443
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111638725
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638276
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111638523
3-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111639087
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111638918

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 109404138) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is ATZBMQAZMQMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5.HI/c1-5-19-18(20(6-2)28(4)27-19)14-25-21(24-7-3)26-15-22(11-12-22)16-9-8-10-17(23)13-16;/h8-10,13H,5-7,11-12,14-15H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 513.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109404138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).