1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C16H27IN6O — CID 120603067

IUPAC1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C.I
InChIInChI=1S/C16H26N6O.HI/c1-10(2)7-18-16(17)19-8-12-6-14(23)21(4)15(12)13-9-20-22(5)11(13)3;/h9,12,15H,1,6-8H2,2-5H3,(H3,17,18,19);1H/t12-,15+;/m0./s1
InChIKeyJEAZBKASJXHHNK-SBKWZQTDSA-N
MW446.34 g/mol
LogP1.35
Rot. Bonds5

About 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 120603067) has the molecular formula C16H27IN6O and a molecular weight of 446.34 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID120603067
Molecular FormulaC16H27IN6O
Molecular Weight446.34 g/mol
Exact Mass446.13
IUPAC Name1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C.I
InChIInChI=1S/C16H26N6O.HI/c1-10(2)7-18-16(17)19-8-12-6-14(23)21(4)15(12)13-9-20-22(5)11(13)3;/h9,12,15H,1,6-8H2,2-5H3,(H3,17,18,19);1H/t12-,15+;/m0./s1
InChIKeyJEAZBKASJXHHNK-SBKWZQTDSA-N
XLogP1.35
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 51.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 120603067) is 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C.I.
What is the InChIKey of 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is JEAZBKASJXHHNK-SBKWZQTDSA-N. The full InChI is InChI=1S/C16H26N6O.HI/c1-10(2)7-18-16(17)19-8-12-6-14(23)21(4)15(12)13-9-20-22(5)11(13)3;/h9,12,15H,1,6-8H2,2-5H3,(H3,17,18,19);1H/t12-,15+;/m0./s1.
What are the key properties of 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 446.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 120603067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).