1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C15H20FN5 — CID 111307712

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FN5/c1-17-15(18-8-13-9-19-21(3)11-13)20(2)10-12-4-6-14(16)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,17,18)
InChIKeyYNFPFIZYVIOWFD-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.77
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111307712) has the molecular formula C15H20FN5 and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111307712
Molecular FormulaC15H20FN5
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FN5/c1-17-15(18-8-13-9-19-21(3)11-13)20(2)10-12-4-6-14(16)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,17,18)
InChIKeyYNFPFIZYVIOWFD-UHFFFAOYSA-N
XLogP1.77
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111307712) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1cnn(C)c1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is YNFPFIZYVIOWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5/c1-17-15(18-8-13-9-19-21(3)11-13)20(2)10-12-4-6-14(16)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 289.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111307712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).