1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C16H25N5S — CID 111278789

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCc1ccc(C)s1
InChIInChI=1S/C16H25N5S/c1-12-10-13(2)21(20-12)9-5-8-18-16(17-4)19-11-15-7-6-14(3)22-15/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,19)
InChIKeyVHOPIGGGNJYKIQ-UHFFFAOYSA-N
MW319.48 g/mol
LogP2.63
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111278789) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111278789
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1nc(C)cc1C)NCc1ccc(C)s1
InChIInChI=1S/C16H25N5S/c1-12-10-13(2)21(20-12)9-5-8-18-16(17-4)19-11-15-7-6-14(3)22-15/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,19)
InChIKeyVHOPIGGGNJYKIQ-UHFFFAOYSA-N
XLogP2.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.63
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'}

Analyze 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]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-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111278082
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111279411
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[(2,4-dimethylphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278859
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111795270
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111278778
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111278789) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCCn1nc(C)cc1C)NCc1ccc(C)s1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is VHOPIGGGNJYKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c1-12-10-13(2)21(20-12)9-5-8-18-16(17-4)19-11-15-7-6-14(3)22-15/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 319.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111278789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).