1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

C17H25FN6 — CID 111794999

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1F)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C17H25FN6/c1-19-17(20-9-13-7-5-6-8-15(13)18)21-11-16(23(2)3)14-10-22-24(4)12-14/h5-8,10,12,16H,9,11H2,1-4H3,(H2,19,20,21)
InChIKeyQYQLFQBGLKHSLT-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.53
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111794999) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111794999
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1F)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C17H25FN6/c1-19-17(20-9-13-7-5-6-8-15(13)18)21-11-16(23(2)3)14-10-22-24(4)12-14/h5-8,10,12,16H,9,11H2,1-4H3,(H2,19,20,21)
InChIKeyQYQLFQBGLKHSLT-UHFFFAOYSA-N
XLogP1.53
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793883
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111266523
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796179
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111266949
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111796243
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111796705

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine (CID 111794999) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccccc1F)NCC(c1cnn(C)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is QYQLFQBGLKHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6/c1-19-17(20-9-13-7-5-6-8-15(13)18)21-11-16(23(2)3)14-10-22-24(4)12-14/h5-8,10,12,16H,9,11H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 332.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111794999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).