2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide

C16H24IN5 — CID 111033772

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C16H23N5.HI/c1-4-10-18-16(17)19-11-15-12(2)20-21(13(15)3)14-8-6-5-7-9-14;/h5-9H,4,10-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyTVWHIWSGYRRZDI-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.92
Rot. Bonds5

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 111033772) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
PubChem CID111033772
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C16H23N5.HI/c1-4-10-18-16(17)19-11-15-12(2)20-21(13(15)3)14-8-6-5-7-9-14;/h5-9H,4,10-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyTVWHIWSGYRRZDI-UHFFFAOYSA-N
XLogP2.92
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide
CID 111036425
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111033801
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111213226
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191377
[2-oxo-2-(propylamino)ethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629414
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597794
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]guanidine
CID 111597792
N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205239
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021838
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938546

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide (CID 111033772) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1c(C)nn(-c2ccccc2)c1C.I.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is TVWHIWSGYRRZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-4-10-18-16(17)19-11-15-12(2)20-21(13(15)3)14-8-6-5-7-9-14;/h5-9H,4,10-11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111033772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).