2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C23H31N5OS — CID 109420374

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCC(C)(O)c1cccs1
InChIInChI=1S/C23H31N5OS/c1-5-24-22(26-16-23(4,29)21-12-9-13-30-21)25-14-20-17(2)27-28(18(20)3)15-19-10-7-6-8-11-19/h6-13,29H,5,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyZETALGGRXZHRKY-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.57
Rot. Bonds8

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109420374) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109420374
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCC(C)(O)c1cccs1
InChIInChI=1S/C23H31N5OS/c1-5-24-22(26-16-23(4,29)21-12-9-13-30-21)25-14-20-17(2)27-28(18(20)3)15-19-10-7-6-8-11-19/h6-13,29H,5,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyZETALGGRXZHRKY-UHFFFAOYSA-N
XLogP3.57
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-2-thiophen-2-ylpropyl)-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 109419620
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929238
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419752
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111414967
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419607
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419992
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(3-pyridin-2-ylphenyl)methyl]guanidine;hydroiodide
CID 109419205
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187262
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109420374) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NCC(C)(O)c1cccs1.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is ZETALGGRXZHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-5-24-22(26-16-23(4,29)21-12-9-13-30-21)25-14-20-17(2)27-28(18(20)3)15-19-10-7-6-8-11-19/h6-13,29H,5,14-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 425.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109420374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).