1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

C20H22ClN5 — CID 111581091

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN5/c1-22-20(23-12-11-16-5-3-2-4-6-16)24-13-17-14-25-26(15-17)19-9-7-18(21)8-10-19/h2-10,14-15H,11-13H2,1H3,(H2,22,23,24)
InChIKeyROGIXOAJJOPCKO-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.43
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111581091) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111581091
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H22ClN5/c1-22-20(23-12-11-16-5-3-2-4-6-16)24-13-17-14-25-26(15-17)19-9-7-18(21)8-10-19/h2-10,14-15H,11-13H2,1H3,(H2,22,23,24)
InChIKeyROGIXOAJJOPCKO-UHFFFAOYSA-N
XLogP3.43
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.43
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'}

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111581103
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-thiophen-2-ylethyl)guanidine
CID 111581107
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111358391
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111581092
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409605
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111197149
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111581091) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is ROGIXOAJJOPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-22-20(23-12-11-16-5-3-2-4-6-16)24-13-17-14-25-26(15-17)19-9-7-18(21)8-10-19/h2-10,14-15H,11-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 367.88 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111581091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).