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

C16H23N5 — CID 111026897

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCn2nc(C)cc2C)c1
InChIInChI=1S/C16H23N5/c1-12-6-4-7-15(10-12)19-16(17)18-8-5-9-21-14(3)11-13(2)20-21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H3,17,18,19)
InChIKeyBRHVUHZTXJURFD-UHFFFAOYSA-N
MW285.40 g/mol
LogP2.63
Rot. Bonds5

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

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine (PubChem CID 111026897) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
PubChem CID111026897
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCn2nc(C)cc2C)c1
InChIInChI=1S/C16H23N5/c1-12-6-4-7-15(10-12)19-16(17)18-8-5-9-21-14(3)11-13(2)20-21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H3,17,18,19)
InChIKeyBRHVUHZTXJURFD-UHFFFAOYSA-N
XLogP2.63
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]guanidine
CID 111026975
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-amino-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-phenylguanidine
CID 114542427
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine (CID 111026897) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCCn2nc(C)cc2C)c1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine?
The InChIKey is BRHVUHZTXJURFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-12-6-4-7-15(10-12)19-16(17)18-8-5-9-21-14(3)11-13(2)20-21/h4,6-7,10-11H,5,8-9H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine has a molecular weight of 285.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111026897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).