1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C19H28IN5O — CID 109386552

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H27N5O.HI/c1-20-19(23(2)14-17-9-13-25-15-17)21-11-8-16-4-6-18(7-5-16)24-12-3-10-22-24;/h3-7,10,12,17H,8-9,11,13-15H2,1-2H3,(H,20,21);1H
InChIKeyQKFAVYIRAJAMFU-UHFFFAOYSA-N
MW469.37 g/mol
LogP2.58
Rot. Bonds6

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109386552) has the molecular formula C19H28IN5O and a molecular weight of 469.37 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID109386552
Molecular FormulaC19H28IN5O
Molecular Weight469.37 g/mol
Exact Mass469.13
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H27N5O.HI/c1-20-19(23(2)14-17-9-13-25-15-17)21-11-8-16-4-6-18(7-5-16)24-12-3-10-22-24;/h3-7,10,12,17H,8-9,11,13-15H2,1-2H3,(H,20,21);1H
InChIKeyQKFAVYIRAJAMFU-UHFFFAOYSA-N
XLogP2.58
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 109386552) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QKFAVYIRAJAMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.HI/c1-20-19(23(2)14-17-9-13-25-15-17)21-11-8-16-4-6-18(7-5-16)24-12-3-10-22-24;/h3-7,10,12,17H,8-9,11,13-15H2,1-2H3,(H,20,21);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109386552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).