2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

C12H22IN5O — CID 120913497

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NCC2CCCO2)n(C)n1.I
InChIInChI=1S/C12H21N5O.HI/c1-9-6-10(17(2)16-9)7-14-12(13)15-8-11-4-3-5-18-11;/h6,11H,3-5,7-8H2,1-2H3,(H3,13,14,15);1H
InChIKeyPKFJHIUGVVJUJL-UHFFFAOYSA-N
MW379.25 g/mol
LogP0.93
Rot. Bonds4

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 120913497) has the molecular formula C12H22IN5O and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID120913497
Molecular FormulaC12H22IN5O
Molecular Weight379.25 g/mol
Exact Mass379.09
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NCC2CCCO2)n(C)n1.I
InChIInChI=1S/C12H21N5O.HI/c1-9-6-10(17(2)16-9)7-14-12(13)15-8-11-4-3-5-18-11;/h6,11H,3-5,7-8H2,1-2H3,(H3,13,14,15);1H
InChIKeyPKFJHIUGVVJUJL-UHFFFAOYSA-N
XLogP0.93
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 50.93
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

2-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119147411
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918021
2-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122125639
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
1-(oxolan-2-ylmethyl)-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119121240
methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
CID 51127634
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120768
1-(1,5-dimethylpyrazol-3-yl)-3-(oxolan-2-ylmethyl)urea
CID 108813280

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 120913497) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1cc(C/N=C(\N)NCC2CCCO2)n(C)n1.I.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PKFJHIUGVVJUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.HI/c1-9-6-10(17(2)16-9)7-14-12(13)15-8-11-4-3-5-18-11;/h6,11H,3-5,7-8H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 379.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 120913497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).