2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide

C12H22IN5 — CID 110981238

IUPAC2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCn1cc(C)cn1.I
InChIInChI=1S/C12H21N5.HI/c1-4-6-14-12(13-3)15-7-5-8-17-10-11(2)9-16-17;/h4,9-10H,1,5-8H2,2-3H3,(H2,13,14,15);1H
InChIKeyXZHCICCLEBUGLK-UHFFFAOYSA-N
MW363.25 g/mol
LogP1.55
Rot. Bonds6

About 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981238) has the molecular formula C12H22IN5 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981238
Molecular FormulaC12H22IN5
Molecular Weight363.25 g/mol
Exact Mass363.09
IUPAC Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCn1cc(C)cn1.I
InChIInChI=1S/C12H21N5.HI/c1-4-6-14-12(13-3)15-7-5-8-17-10-11(2)9-16-17;/h4,9-10H,1,5-8H2,2-3H3,(H2,13,14,15);1H
InChIKeyXZHCICCLEBUGLK-UHFFFAOYSA-N
XLogP1.55
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.55
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111759336
2-methyl-1-prop-2-enyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110983191
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556700
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111208509
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111203428
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981238) is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCCn1cc(C)cn1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is XZHCICCLEBUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5.HI/c1-4-6-14-12(13-3)15-7-5-8-17-10-11(2)9-16-17;/h4,9-10H,1,5-8H2,2-3H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 363.25 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).