1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

C21H24ClN5O — CID 111581103

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H24ClN5O/c1-23-21(24-12-11-17-5-3-4-6-20(17)28-2)25-13-16-14-26-27(15-16)19-9-7-18(22)8-10-19/h3-10,14-15H,11-13H2,1-2H3,(H2,23,24,25)
InChIKeyGZRKFXLUMKLVIK-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.44
Rot. Bonds7

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111581103) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111581103
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H24ClN5O/c1-23-21(24-12-11-17-5-3-4-6-20(17)28-2)25-13-16-14-26-27(15-16)19-9-7-18(22)8-10-19/h3-10,14-15H,11-13H2,1-2H3,(H2,23,24,25)
InChIKeyGZRKFXLUMKLVIK-UHFFFAOYSA-N
XLogP3.44
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.44
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-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111581091
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111581107
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581066
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111339674
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111581092
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111339341

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (CID 111581103) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1OC)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is GZRKFXLUMKLVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-23-21(24-12-11-17-5-3-4-6-20(17)28-2)25-13-16-14-26-27(15-16)19-9-7-18(22)8-10-19/h3-10,14-15H,11-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 397.91 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111581103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).