1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine

C19H23N5S — CID 111938837

IUPAC1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H23N5S/c1-2-20-19(22-12-17-9-11-25-15-17)21-10-8-16-13-23-24(14-16)18-6-4-3-5-7-18/h3-7,9,11,13-15H,2,8,10,12H2,1H3,(H2,20,21,22)
InChIKeyOJDFRILTBHKUIJ-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111938837) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111938837
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C19H23N5S/c1-2-20-19(22-12-17-9-11-25-15-17)21-10-8-16-13-23-24(14-16)18-6-4-3-5-7-18/h3-7,9,11,13-15H,2,8,10,12H2,1H3,(H2,20,21,22)
InChIKeyOJDFRILTBHKUIJ-UHFFFAOYSA-N
XLogP3.23
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.23
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-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111897757
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111708293
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393928
4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873362
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193892
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940859

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111938837) is 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is OJDFRILTBHKUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c1-2-20-19(22-12-17-9-11-25-15-17)21-10-8-16-13-23-24(14-16)18-6-4-3-5-7-18/h3-7,9,11,13-15H,2,8,10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 353.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111938837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).