1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C18H23FN6 — CID 111498492

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cc(C#N)ccc1F
InChIInChI=1S/C18H23FN6/c1-13-9-14(2)25(24-13)8-4-7-22-18(21-3)23-12-16-10-15(11-20)5-6-17(16)19/h5-6,9-10H,4,7-8,12H2,1-3H3,(H2,21,22,23)
InChIKeyYIPNSUROABXGQG-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.27
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111498492) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
PubChem CID111498492
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cc(C#N)ccc1F
InChIInChI=1S/C18H23FN6/c1-13-9-14(2)25(24-13)8-4-7-22-18(21-3)23-12-16-10-15(11-20)5-6-17(16)19/h5-6,9-10H,4,7-8,12H2,1-3H3,(H2,21,22,23)
InChIKeyYIPNSUROABXGQG-UHFFFAOYSA-N
XLogP2.27
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.27
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'}

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Related Compounds

1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
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-propylguanidine
CID 111225449
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111498919
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 111280608

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111498492) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1cc(C#N)ccc1F.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The InChIKey is YIPNSUROABXGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6/c1-13-9-14(2)25(24-13)8-4-7-22-18(21-3)23-12-16-10-15(11-20)5-6-17(16)19/h5-6,9-10H,4,7-8,12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 342.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111498492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).