1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H21Cl2N5 — CID 111720428

IUPAC1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1ccc(Cl)cc1Cl)NCc1ccnn1C
InChIInChI=1S/C16H21Cl2N5/c1-19-16(21-11-14-7-9-22-23(14)2)20-8-3-4-12-5-6-13(17)10-15(12)18/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,19,20,21)
InChIKeyWULJKBLMYKLIAR-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.02
Rot. Bonds6

About 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111720428) has the molecular formula C16H21Cl2N5 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111720428
Molecular FormulaC16H21Cl2N5
Molecular Weight354.29 g/mol
Exact Mass353.12
IUPAC Name1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCc1ccc(Cl)cc1Cl)NCc1ccnn1C
InChIInChI=1S/C16H21Cl2N5/c1-19-16(21-11-14-7-9-22-23(14)2)20-8-3-4-12-5-6-13(17)10-15(12)18/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,19,20,21)
InChIKeyWULJKBLMYKLIAR-UHFFFAOYSA-N
XLogP3.02
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.02
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-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[3-(2,4-dichlorophenyl)propyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111720269
3,4-dichloro-N-[2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111956033
1-[3-(2,4-dichlorophenyl)propyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111720367
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111720378
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954261
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111197632

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111720428) is 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCCCc1ccc(Cl)cc1Cl)NCc1ccnn1C.
What is the InChIKey of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is WULJKBLMYKLIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5/c1-19-16(21-11-14-7-9-22-23(14)2)20-8-3-4-12-5-6-13(17)10-15(12)18/h5-7,9-10H,3-4,8,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 354.29 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111720428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).