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

C16H24IN5 — CID 111065817

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cnn(Cc2ccccc2)c1.I
InChIInChI=1S/C16H23N5.HI/c1-3-20(4-2)16(17)18-10-15-11-19-21(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,17,18);1H
InChIKeyFEYMGSRPLSLABA-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.71
Rot. Bonds6

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

2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111065817) 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-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111065817
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cnn(Cc2ccccc2)c1.I
InChIInChI=1S/C16H23N5.HI/c1-3-20(4-2)16(17)18-10-15-11-19-21(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,17,18);1H
InChIKeyFEYMGSRPLSLABA-UHFFFAOYSA-N
XLogP2.71
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111065841
1,1-diethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081429
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
N'-(1-benzylpyrazol-4-yl)ethanimidamide
CID 131165771
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
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
2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421941
3-(1-benzylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62717965

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide (CID 111065817) is 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cnn(Cc2ccccc2)c1.I.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is FEYMGSRPLSLABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-3-20(4-2)16(17)18-10-15-11-19-21(13-15)12-14-8-6-5-7-9-14;/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,17,18);1H.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide?
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 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-diethylguanidine;hydroiodide is sourced from PubChem (CID 111065817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).