1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C23H30N6S — CID 111012813

IUPAC1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H30N6S/c1-2-24-23(25-15-19-16-27-29(18-19)20-9-4-3-5-10-20)26-17-21(22-11-8-14-30-22)28-12-6-7-13-28/h3-5,8-11,14,16,18,21H,2,6-7,12-13,15,17H2,1H3,(H2,24,25,26)
InChIKeySHTNWQRJHTUFQB-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.83
Rot. Bonds8

About 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012813) has the molecular formula C23H30N6S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012813
Molecular FormulaC23H30N6S
Molecular Weight422.60 g/mol
Exact Mass422.23
IUPAC Name1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H30N6S/c1-2-24-23(25-15-19-16-27-29(18-19)20-9-4-3-5-10-20)26-17-21(22-11-8-14-30-22)28-12-6-7-13-28/h3-5,8-11,14,16,18,21H,2,6-7,12-13,15,17H2,1H3,(H2,24,25,26)
InChIKeySHTNWQRJHTUFQB-UHFFFAOYSA-N
XLogP3.83
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011497
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012878
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111554015
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111791405
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012430

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012813) is 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is SHTNWQRJHTUFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S/c1-2-24-23(25-15-19-16-27-29(18-19)20-9-4-3-5-10-20)26-17-21(22-11-8-14-30-22)28-12-6-7-13-28/h3-5,8-11,14,16,18,21H,2,6-7,12-13,15,17H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 422.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).