1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine

C15H19Cl2N5O — CID 109492429

IUPAC1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H19Cl2N5O/c1-2-18-15(19-8-13-3-4-21-22-13)20-9-14(23)10-5-11(16)7-12(17)6-10/h3-7,14,23H,2,8-9H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyABHOMVYBKOHFTE-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine (PubChem CID 109492429) has the molecular formula C15H19Cl2N5O and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
PubChem CID109492429
Molecular FormulaC15H19Cl2N5O
Molecular Weight356.26 g/mol
Exact Mass355.10
IUPAC Name1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H19Cl2N5O/c1-2-18-15(19-8-13-3-4-21-22-13)20-9-14(23)10-5-11(16)7-12(17)6-10/h3-7,14,23H,2,8-9H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyABHOMVYBKOHFTE-UHFFFAOYSA-N
XLogP2.51
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111665060
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 109492726
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111372134
4-[[[[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109492724
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109492667
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109492649
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109492532
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109492218
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111323921
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111679038
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109492614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine (CID 109492429) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine is CCN/C(=N\Cc1ccn[nH]1)NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine?
The InChIKey is ABHOMVYBKOHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N5O/c1-2-18-15(19-8-13-3-4-21-22-13)20-9-14(23)10-5-11(16)7-12(17)6-10/h3-7,14,23H,2,8-9H2,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine?
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine has a molecular weight of 356.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 109492429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).