1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

C21H24FN5 — CID 111396071

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H24FN5/c1-23-21(24-12-10-17-6-5-7-19(22)14-17)25-13-11-18-15-26-27(16-18)20-8-3-2-4-9-20/h2-9,14-16H,10-13H2,1H3,(H2,23,24,25)
InChIKeyGQPIHDNMFFXMMX-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.96
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111396071) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111396071
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H24FN5/c1-23-21(24-12-10-17-6-5-7-19(22)14-17)25-13-11-18-15-26-27(16-18)20-8-3-2-4-9-20/h2-9,14-16H,10-13H2,1H3,(H2,23,24,25)
InChIKeyGQPIHDNMFFXMMX-UHFFFAOYSA-N
XLogP2.96
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.96
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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111358391
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111588686
1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111870444
2-methyl-1-(4-methylpentyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111943708
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111395578
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111857273

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111396071) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1cccc(F)c1)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is GQPIHDNMFFXMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-23-21(24-12-10-17-6-5-7-19(22)14-17)25-13-11-18-15-26-27(16-18)20-8-3-2-4-9-20/h2-9,14-16H,10-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 365.46 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111396071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).