1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C18H25F2N5 — CID 111965653

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCc1cc(F)ccc1F
InChIInChI=1S/C18H25F2N5/c1-13-11-14(2)25(24-13)10-4-8-22-18(21-3)23-9-7-15-12-16(19)5-6-17(15)20/h5-6,11-12H,4,7-10H2,1-3H3,(H2,21,22,23)
InChIKeyMVIVCIJSKNMCHO-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.58
Rot. Bonds7

About 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111965653) has the molecular formula C18H25F2N5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
PubChem CID111965653
Molecular FormulaC18H25F2N5
Molecular Weight349.43 g/mol
Exact Mass349.21
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCc1cc(F)ccc1F
InChIInChI=1S/C18H25F2N5/c1-13-11-14(2)25(24-13)10-4-8-22-18(21-3)23-9-7-15-12-16(19)5-6-17(15)20/h5-6,11-12H,4,7-10H2,1-3H3,(H2,21,22,23)
InChIKeyMVIVCIJSKNMCHO-UHFFFAOYSA-N
XLogP2.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.58
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'}

Analyze 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine 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-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111498492
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 111280608
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-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111277950
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111279153
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-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111901447

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111965653) is 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCCc1cc(F)ccc1F.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The InChIKey is MVIVCIJSKNMCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5/c1-13-11-14(2)25(24-13)10-4-8-22-18(21-3)23-9-7-15-12-16(19)5-6-17(15)20/h5-6,11-12H,4,7-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 349.43 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111965653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).