1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

C13H22IN5 — CID 111279114

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C13H21N5.HI/c1-5-7-15-13(14-4)16-8-6-9-18-12(3)10-11(2)17-18;/h1,10H,6-9H2,2-4H3,(H2,14,15,16);1H
InChIKeyVOTQCRDNWHNKES-UHFFFAOYSA-N
MW375.26 g/mol
LogP1.31
Rot. Bonds5

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111279114) has the molecular formula C13H22IN5 and a molecular weight of 375.26 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111279114
Molecular FormulaC13H22IN5
Molecular Weight375.26 g/mol
Exact Mass375.09
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C13H21N5.HI/c1-5-7-15-13(14-4)16-8-6-9-18-12(3)10-11(2)17-18;/h1,10H,6-9H2,2-4H3,(H2,14,15,16);1H
InChIKeyVOTQCRDNWHNKES-UHFFFAOYSA-N
XLogP1.31
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
1-[7-(dimethylamino)heptyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278440
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986
2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111279120
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide (CID 111279114) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is VOTQCRDNWHNKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5.HI/c1-5-7-15-13(14-4)16-8-6-9-18-12(3)10-11(2)17-18;/h1,10H,6-9H2,2-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 375.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111279114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).