1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H22FN5 — CID 111846809

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccnn1C
InChIInChI=1S/C16H22FN5/c1-4-18-16(20-11-14-7-8-21-22(14)3)19-10-13-6-5-12(2)15(17)9-13/h5-9H,4,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyAZNVONAFBMMBDU-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.12
Rot. Bonds5

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111846809) has the molecular formula C16H22FN5 and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111846809
Molecular FormulaC16H22FN5
Molecular Weight303.39 g/mol
Exact Mass303.19
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccnn1C
InChIInChI=1S/C16H22FN5/c1-4-18-16(20-11-14-7-8-21-22(14)3)19-10-13-6-5-12(2)15(17)9-13/h5-9H,4,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyAZNVONAFBMMBDU-UHFFFAOYSA-N
XLogP2.12
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.12
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-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111845749
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111845532
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845296
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111954905
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956277
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111846893

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111846809) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccnn1C.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is AZNVONAFBMMBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c1-4-18-16(20-11-14-7-8-21-22(14)3)19-10-13-6-5-12(2)15(17)9-13/h5-9H,4,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 303.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).