1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine

C18H25F2N5 — CID 111901447

IUPAC1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C18H25F2N5/c1-12(11-25-14(3)7-13(2)24-25)9-22-18(21-4)23-10-15-8-16(19)5-6-17(15)20/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyXLPWRXBKXVEJJA-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.78
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine

1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine (PubChem CID 111901447) has the molecular formula C18H25F2N5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
PubChem CID111901447
Molecular FormulaC18H25F2N5
Molecular Weight349.43 g/mol
Exact Mass349.21
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C18H25F2N5/c1-12(11-25-14(3)7-13(2)24-25)9-22-18(21-4)23-10-15-8-16(19)5-6-17(15)20/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyXLPWRXBKXVEJJA-UHFFFAOYSA-N
XLogP2.78
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264698
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682615
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 47042487
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870823
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111902671
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552062
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617258
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine (CID 111901447) is 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1F)NCC(C)Cn1nc(C)cc1C.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is XLPWRXBKXVEJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5/c1-12(11-25-14(3)7-13(2)24-25)9-22-18(21-4)23-10-15-8-16(19)5-6-17(15)20/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine?
1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 349.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111901447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).