1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C11H19BrIN5O — CID 119142006

IUPAC1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC=C(Br)CN/C(=N\C)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C11H18BrN5O.HI/c1-8(12)4-14-11(13-2)15-6-10(18)9-5-16-17(3)7-9;/h5,7,10,18H,1,4,6H2,2-3H3,(H2,13,14,15);1H
InChIKeyVIFLMVXWIOPAAW-UHFFFAOYSA-N
MW444.12 g/mol
LogP1.15
Rot. Bonds5

About 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119142006) has the molecular formula C11H19BrIN5O and a molecular weight of 444.12 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119142006
Molecular FormulaC11H19BrIN5O
Molecular Weight444.12 g/mol
Exact Mass442.98
IUPAC Name1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC=C(Br)CN/C(=N\C)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C11H18BrN5O.HI/c1-8(12)4-14-11(13-2)15-6-10(18)9-5-16-17(3)7-9;/h5,7,10,18H,1,4,6H2,2-3H3,(H2,13,14,15);1H
InChIKeyVIFLMVXWIOPAAW-UHFFFAOYSA-N
XLogP1.15
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.12
LogP ≤ 51.15
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-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119141995
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 119141956
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119157096
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
2-(3-methylpentan-2-ylamino)-1-(1-methylpyrazol-4-yl)ethanol
CID 115723874
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-phenylpyrimidine-5-carboxamide
CID 139007347
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119142006) is 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is C=C(Br)CN/C(=N\C)NCC(O)c1cnn(C)c1.I.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VIFLMVXWIOPAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5O.HI/c1-8(12)4-14-11(13-2)15-6-10(18)9-5-16-17(3)7-9;/h5,7,10,18H,1,4,6H2,2-3H3,(H2,13,14,15);1H.
What are the key properties of 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 444.12 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119142006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).