1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C17H33IN6 — CID 111279158

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C17H32N6.HI/c1-15-14-16(2)23(21-15)13-7-9-20-17(18-3)19-8-6-12-22-10-4-5-11-22;/h14H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyXPDDGGXFUJJKSN-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.16
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111279158) has the molecular formula C17H33IN6 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111279158
Molecular FormulaC17H33IN6
Molecular Weight448.40 g/mol
Exact Mass448.18
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C17H32N6.HI/c1-15-14-16(2)23(21-15)13-7-9-20-17(18-3)19-8-6-12-22-10-4-5-11-22;/h14H,4-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyXPDDGGXFUJJKSN-UHFFFAOYSA-N
XLogP2.16
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
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-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278935
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
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-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111278679
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280756
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111837575
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111279158) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCN1CCCC1)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is XPDDGGXFUJJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6.HI/c1-15-14-16(2)23(21-15)13-7-9-20-17(18-3)19-8-6-12-22-10-4-5-11-22;/h14H,4-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 448.40 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111279158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).