1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

C23H29FN6O — CID 111280693

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C23H29FN6O/c1-4-25-23(27-12-7-13-30-18(3)14-17(2)29-30)28-16-19-8-6-11-26-22(19)31-21-10-5-9-20(24)15-21/h5-6,8-11,14-15H,4,7,12-13,16H2,1-3H3,(H2,25,27,28)
InChIKeyCMKSXGWPYIJJIZ-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.97
Rot. Bonds9

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111280693) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111280693
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCn1nc(C)cc1C
InChIInChI=1S/C23H29FN6O/c1-4-25-23(27-12-7-13-30-18(3)14-17(2)29-30)28-16-19-8-6-11-26-22(19)31-21-10-5-9-20(24)15-21/h5-6,8-11,14-15H,4,7,12-13,16H2,1-3H3,(H2,25,27,28)
InChIKeyCMKSXGWPYIJJIZ-UHFFFAOYSA-N
XLogP3.97
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111150673
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343653
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147081
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111280424
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111224816
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347631
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266927
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278421
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652957

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (CID 111280693) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is CMKSXGWPYIJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-4-25-23(27-12-7-13-30-18(3)14-17(2)29-30)28-16-19-8-6-11-26-22(19)31-21-10-5-9-20(24)15-21/h5-6,8-11,14-15H,4,7,12-13,16H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 424.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111280693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).