1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine

C19H26F3N5O — CID 111279603

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N5O/c1-14-13-15(2)27(26-14)11-4-9-24-18(23-3)25-10-12-28-17-7-5-16(6-8-17)19(20,21)22/h5-8,13H,4,9-12H2,1-3H3,(H2,23,24,25)
InChIKeyYUKPVDJVHAIIJA-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.15
Rot. Bonds8

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111279603) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111279603
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3N5O/c1-14-13-15(2)27(26-14)11-4-9-24-18(23-3)25-10-12-28-17-7-5-16(6-8-17)19(20,21)22/h5-8,13H,4,9-12H2,1-3H3,(H2,23,24,25)
InChIKeyYUKPVDJVHAIIJA-UHFFFAOYSA-N
XLogP3.15
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278524
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine;hydroiodide
CID 111280608
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111279153
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111280298
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280664
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111280961
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111278774
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277783

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111279603) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is YUKPVDJVHAIIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-14-13-15(2)27(26-14)11-4-9-24-18(23-3)25-10-12-28-17-7-5-16(6-8-17)19(20,21)22/h5-8,13H,4,9-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 397.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111279603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).