2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C18H28IN7 — CID 111904712

IUPAC2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(N2CCCC2)nc1.I
InChIInChI=1S/C18H27N7.HI/c1-19-18(20-8-4-12-25-13-5-9-23-25)22-15-16-6-7-17(21-14-16)24-10-2-3-11-24;/h5-7,9,13-14H,2-4,8,10-12,15H2,1H3,(H2,19,20,22);1H
InChIKeyWCESNWMYFZPBOD-UHFFFAOYSA-N
MW469.38 g/mol
LogP2.25
Rot. Bonds7

About 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111904712) has the molecular formula C18H28IN7 and a molecular weight of 469.38 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111904712
Molecular FormulaC18H28IN7
Molecular Weight469.38 g/mol
Exact Mass469.15
IUPAC Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(N2CCCC2)nc1.I
InChIInChI=1S/C18H27N7.HI/c1-19-18(20-8-4-12-25-13-5-9-23-25)22-15-16-6-7-17(21-14-16)24-10-2-3-11-24;/h5-7,9,13-14H,2-4,8,10-12,15H2,1H3,(H2,19,20,22);1H
InChIKeyWCESNWMYFZPBOD-UHFFFAOYSA-N
XLogP2.25
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906465
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904706
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946126
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903672
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905029
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111904712) is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1ccc(N2CCCC2)nc1.I.
What is the InChIKey of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is WCESNWMYFZPBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7.HI/c1-19-18(20-8-4-12-25-13-5-9-23-25)22-15-16-6-7-17(21-14-16)24-10-2-3-11-24;/h5-7,9,13-14H,2-4,8,10-12,15H2,1H3,(H2,19,20,22);1H.
What are the key properties of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 469.38 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111904712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).