2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C16H24IN5 — CID 111065841

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCc1cnn(Cc2ccccc2)c1)N(C)C.I
InChIInChI=1S/C16H23N5.HI/c1-19(2)16(20(3)4)17-10-15-11-18-21(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,10,12H2,1-4H3;1H
InChIKeyRRZSWUODXZDZOD-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.53
Rot. Bonds4

About 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111065841) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111065841
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCc1cnn(Cc2ccccc2)c1)N(C)C.I
InChIInChI=1S/C16H23N5.HI/c1-19(2)16(20(3)4)17-10-15-11-18-21(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,10,12H2,1-4H3;1H
InChIKeyRRZSWUODXZDZOD-UHFFFAOYSA-N
XLogP2.53
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
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-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111065817
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134174
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849989
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-dimethylhydrazine
CID 83005209
2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421941
2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 110958515
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250388
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylbicyclo[1.1.0]butane-1-carboxamide
CID 166427424
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
4-[[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873961

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111065841) is 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCc1cnn(Cc2ccccc2)c1)N(C)C.I.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is RRZSWUODXZDZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-19(2)16(20(3)4)17-10-15-11-18-21(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,10,12H2,1-4H3;1H.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111065841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).