2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C17H22IN5 — CID 111849989

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cnn(Cc2ccccc2)c1)NCC.I
InChIInChI=1S/C17H21N5.HI/c1-3-10-19-17(18-4-2)20-11-16-12-21-22(14-16)13-15-8-6-5-7-9-15;/h1,5-9,12,14H,4,10-11,13H2,2H3,(H2,18,19,20);1H
InChIKeyYKSVFEXSCWOCOP-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.24
Rot. Bonds6

About 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111849989) has the molecular formula C17H22IN5 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111849989
Molecular FormulaC17H22IN5
Molecular Weight423.30 g/mol
Exact Mass423.09
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1cnn(Cc2ccccc2)c1)NCC.I
InChIInChI=1S/C17H21N5.HI/c1-3-10-19-17(18-4-2)20-11-16-12-21-22(14-16)13-15-8-6-5-7-9-15;/h1,5-9,12,14H,4,10-11,13H2,2H3,(H2,18,19,20);1H
InChIKeyYKSVFEXSCWOCOP-UHFFFAOYSA-N
XLogP2.24
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134174
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250388
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 110958515
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109493594
2-[(1-benzylpyrazol-4-yl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662012
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592231
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111065841
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658636
1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850207

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 111849989) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1cnn(Cc2ccccc2)c1)NCC.I.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is YKSVFEXSCWOCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5.HI/c1-3-10-19-17(18-4-2)20-11-16-12-21-22(14-16)13-15-8-6-5-7-9-15;/h1,5-9,12,14H,4,10-11,13H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111849989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).