2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H23ClIN7 — CID 111581082

IUPAC2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NCc1ccnn1C.I
InChIInChI=1S/C18H22ClN7.HI/c1-3-20-18(22-12-17-8-9-23-25(17)2)21-10-14-11-24-26(13-14)16-6-4-15(19)5-7-16;/h4-9,11,13H,3,10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyMDKAFDFVEVYMQG-UHFFFAOYSA-N
MW499.79 g/mol
LogP3.13
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111581082) has the molecular formula C18H23ClIN7 and a molecular weight of 499.79 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111581082
Molecular FormulaC18H23ClIN7
Molecular Weight499.79 g/mol
Exact Mass499.07
IUPAC Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NCc1ccnn1C.I
InChIInChI=1S/C18H22ClN7.HI/c1-3-20-18(22-12-17-8-9-23-25(17)2)21-10-14-11-24-26(13-14)16-6-4-15(19)5-7-16;/h4-9,11,13H,3,10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyMDKAFDFVEVYMQG-UHFFFAOYSA-N
XLogP3.13
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.79
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111581115
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111581060
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792319
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111954905
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111581082) is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NCc1ccnn1C.I.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MDKAFDFVEVYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7.HI/c1-3-20-18(22-12-17-8-9-23-25(17)2)21-10-14-11-24-26(13-14)16-6-4-15(19)5-7-16;/h4-9,11,13H,3,10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.79 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111581082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).