2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine

C18H20ClN5O — CID 111581115

IUPAC2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NCc1ccco1
InChIInChI=1S/C18H20ClN5O/c1-2-20-18(22-12-17-4-3-9-25-17)21-10-14-11-23-24(13-14)16-7-5-15(19)6-8-16/h3-9,11,13H,2,10,12H2,1H3,(H2,20,21,22)
InChIKeyJGAZJMPYQBXIBL-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.37
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine

2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine (PubChem CID 111581115) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
PubChem CID111581115
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NCc1ccco1
InChIInChI=1S/C18H20ClN5O/c1-2-20-18(22-12-17-4-3-9-25-17)21-10-14-11-23-24(13-14)16-7-5-15(19)6-8-16/h3-9,11,13H,2,10,12H2,1H3,(H2,20,21,22)
InChIKeyJGAZJMPYQBXIBL-UHFFFAOYSA-N
XLogP3.37
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 110938804
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111581082
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110937811
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111581060
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109429887
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938060

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine (CID 111581115) is 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1cnn(-c2ccc(Cl)cc2)c1)NCc1ccco1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
The InChIKey is JGAZJMPYQBXIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-2-20-18(22-12-17-4-3-9-25-17)21-10-14-11-23-24(13-14)16-7-5-15(19)6-8-16/h3-9,11,13H,2,10,12H2,1H3,(H2,20,21,22).
What are the key properties of 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine?
2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine has a molecular weight of 357.85 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 111581115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).