1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C14H23F3IN5O — CID 109385140

IUPAC1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C14H22F3N5O.HI/c1-18-13(21(2)7-10-4-5-23-9-10)19-6-11-8-22(3)20-12(11)14(15,16)17;/h8,10H,4-7,9H2,1-3H3,(H,18,19);1H
InChIKeyDVOGLMIBEONMLG-UHFFFAOYSA-N
MW461.27 g/mol
LogP2.10
Rot. Bonds4

About 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385140) has the molecular formula C14H23F3IN5O and a molecular weight of 461.27 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385140
Molecular FormulaC14H23F3IN5O
Molecular Weight461.27 g/mol
Exact Mass461.09
IUPAC Name1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C14H22F3N5O.HI/c1-18-13(21(2)7-10-4-5-23-9-10)19-6-11-8-22(3)20-12(11)14(15,16)17;/h8,10H,4-7,9H2,1-3H3,(H,18,19);1H
InChIKeyDVOGLMIBEONMLG-UHFFFAOYSA-N
XLogP2.10
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.10
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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Related Compounds

3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385187
1,2-dimethyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386515
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine
CID 109496346
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385795
1-hept-6-enyl-1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 109483115
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385140) is 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DVOGLMIBEONMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O.HI/c1-18-13(21(2)7-10-4-5-23-9-10)19-6-11-8-22(3)20-12(11)14(15,16)17;/h8,10H,4-7,9H2,1-3H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 461.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).