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

C16H21ClIN5 — CID 111581060

IUPAC2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cnn(-c2ccc(Cl)cc2)c1)NCC.I
InChIInChI=1S/C16H20ClN5.HI/c1-3-9-19-16(18-4-2)20-10-13-11-21-22(12-13)15-7-5-14(17)6-8-15;/h3,5-8,11-12H,1,4,9-10H2,2H3,(H2,18,19,20);1H
InChIKeyJOIBAISCOQFWRU-UHFFFAOYSA-N
MW445.74 g/mol
LogP3.38
Rot. Bonds6

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

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111581060) has the molecular formula C16H21ClIN5 and a molecular weight of 445.74 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111581060
Molecular FormulaC16H21ClIN5
Molecular Weight445.74 g/mol
Exact Mass445.05
IUPAC Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cnn(-c2ccc(Cl)cc2)c1)NCC.I
InChIInChI=1S/C16H20ClN5.HI/c1-3-9-19-16(18-4-2)20-10-13-11-21-22(12-13)15-7-5-14(17)6-8-15;/h3,5-8,11-12H,1,4,9-10H2,2H3,(H2,18,19,20);1H
InChIKeyJOIBAISCOQFWRU-UHFFFAOYSA-N
XLogP3.38
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.74
LogP ≤ 53.38
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111581082
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
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-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792319
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111792320
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111790766
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434084
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111612120
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 111581060) is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1cnn(-c2ccc(Cl)cc2)c1)NCC.I.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is JOIBAISCOQFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5.HI/c1-3-9-19-16(18-4-2)20-10-13-11-21-22(12-13)15-7-5-14(17)6-8-15;/h3,5-8,11-12H,1,4,9-10H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 445.74 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111581060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).