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

C20H25N5S — CID 111260305

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H25N5S/c1-15-19(13-23-20(21-3)22-12-18-10-7-11-26-18)16(2)25(24-15)14-17-8-5-4-6-9-17/h4-11H,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyQHGXAZFQJLZMIR-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.47
Rot. Bonds6

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

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111260305) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111260305
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H25N5S/c1-15-19(13-23-20(21-3)22-12-18-10-7-11-26-18)16(2)25(24-15)14-17-8-5-4-6-9-17/h4-11H,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyQHGXAZFQJLZMIR-UHFFFAOYSA-N
XLogP3.47
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.47
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'}

Analyze 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893510
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966957
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522677
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111595539
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008763
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410708
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111305111
N-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 8943704

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111260305) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NCc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is QHGXAZFQJLZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-15-19(13-23-20(21-3)22-12-18-10-7-11-26-18)16(2)25(24-15)14-17-8-5-4-6-9-17/h4-11H,12-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 367.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111260305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).