1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

C14H20ClN5S — CID 111906139

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCc1ccc(Cl)s1
InChIInChI=1S/C14H20ClN5S/c1-16-14(17-7-2-10-20-11-3-8-19-20)18-9-6-12-4-5-13(15)21-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyPYTGQVKQNNXATA-UHFFFAOYSA-N
MW325.87 g/mol
LogP2.40
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906139) has the molecular formula C14H20ClN5S and a molecular weight of 325.87 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906139
Molecular FormulaC14H20ClN5S
Molecular Weight325.87 g/mol
Exact Mass325.11
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCc1ccc(Cl)s1
InChIInChI=1S/C14H20ClN5S/c1-16-14(17-7-2-10-20-11-3-8-19-20)18-9-6-12-4-5-13(15)21-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H2,16,17,18)
InChIKeyPYTGQVKQNNXATA-UHFFFAOYSA-N
XLogP2.40
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111149698
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
1-(3-butoxypropyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111239733
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111566771
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111566770
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903684

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111906139) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is PYTGQVKQNNXATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5S/c1-16-14(17-7-2-10-20-11-3-8-19-20)18-9-6-12-4-5-13(15)21-12/h3-5,8,11H,2,6-7,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 325.87 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).