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

C18H20ClN5S — CID 111581107

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H20ClN5S/c1-20-18(21-9-8-17-3-2-10-25-17)22-11-14-12-23-24(13-14)16-6-4-15(19)5-7-16/h2-7,10,12-13H,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyCDHSZUKAKAHXQE-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.49
Rot. Bonds6

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

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111581107) has the molecular formula C18H20ClN5S and a molecular weight of 373.91 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111581107
Molecular FormulaC18H20ClN5S
Molecular Weight373.91 g/mol
Exact Mass373.11
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H20ClN5S/c1-20-18(21-9-8-17-3-2-10-25-17)22-11-14-12-23-24(13-14)16-6-4-15(19)5-7-16/h2-7,10,12-13H,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyCDHSZUKAKAHXQE-UHFFFAOYSA-N
XLogP3.49
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.49
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-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111581103
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-methylpropyl)guanidine;hydroiodide
CID 111581092
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methylguanidine
CID 111581101
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581066
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111353921
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409605

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111581107) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is CDHSZUKAKAHXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5S/c1-20-18(21-9-8-17-3-2-10-25-17)22-11-14-12-23-24(13-14)16-6-4-15(19)5-7-16/h2-7,10,12-13H,8-9,11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 373.91 g/mol, XLogP of 3.49, 6 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]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111581107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).