2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C17H24BrFIN5O — CID 111655419

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C17H23BrFN5O.HI/c1-4-20-16(21-8-12-7-14(19)5-6-15(12)18)22-11-17(2,25)13-9-23-24(3)10-13;/h5-7,9-10,25H,4,8,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyUNDFKNQEVKTCFN-UHFFFAOYSA-N
MW540.22 g/mol
LogP2.90
Rot. Bonds6

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111655419) has the molecular formula C17H24BrFIN5O and a molecular weight of 540.22 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111655419
Molecular FormulaC17H24BrFIN5O
Molecular Weight540.22 g/mol
Exact Mass539.02
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C17H23BrFN5O.HI/c1-4-20-16(21-8-12-7-14(19)5-6-15(12)18)22-11-17(2,25)13-9-23-24(3)10-13;/h5-7,9-10,25H,4,8,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyUNDFKNQEVKTCFN-UHFFFAOYSA-N
XLogP2.90
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.22
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111656218
1-ethyl-2-[[4-(4-fluorophenoxy)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657078
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111656091
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111656032
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111605046
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111988713
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110967221
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657220
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111656379
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111655419) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1Br)NCC(C)(O)c1cnn(C)c1.I.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is UNDFKNQEVKTCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN5O.HI/c1-4-20-16(21-8-12-7-14(19)5-6-15(12)18)22-11-17(2,25)13-9-23-24(3)10-13;/h5-7,9-10,25H,4,8,11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 540.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111655419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).