1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H23BrIN5 — CID 111572540

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)NCC1(c2cccc(Br)c2)CC1.I
InChIInChI=1S/C17H22BrN5.HI/c1-19-16(20-9-13-10-22-23(2)11-13)21-12-17(6-7-17)14-4-3-5-15(18)8-14;/h3-5,8,10-11H,6-7,9,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyIFHDCDJNSKVZAW-UHFFFAOYSA-N
MW504.21 g/mol
LogP3.20
Rot. Bonds5

About 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111572540) has the molecular formula C17H23BrIN5 and a molecular weight of 504.21 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111572540
Molecular FormulaC17H23BrIN5
Molecular Weight504.21 g/mol
Exact Mass503.02
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)NCC1(c2cccc(Br)c2)CC1.I
InChIInChI=1S/C17H22BrN5.HI/c1-19-16(20-9-13-10-22-23(2)11-13)21-12-17(6-7-17)14-4-3-5-15(18)8-14;/h3-5,8,10-11H,6-7,9,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyIFHDCDJNSKVZAW-UHFFFAOYSA-N
XLogP3.20
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.21
LogP ≤ 53.20
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-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
CID 111572503
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111572751
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111640148
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109403715
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119140465
2-[3-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985882
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111572463
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434368
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111572540) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnn(C)c1)NCC1(c2cccc(Br)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IFHDCDJNSKVZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5.HI/c1-19-16(20-9-13-10-22-23(2)11-13)21-12-17(6-7-17)14-4-3-5-15(18)8-14;/h3-5,8,10-11H,6-7,9,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 504.21 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111572540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).