1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C16H23F3N6S — CID 111689144

IUPAC1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCn1cc(C)cn1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H23F3N6S/c1-3-20-15(21-6-4-8-25-10-12(2)9-23-25)22-7-5-14-24-13(11-26-14)16(17,18)19/h9-11H,3-8H2,1-2H3,(H2,20,21,22)
InChIKeyPYROSMNBAPWQKA-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.85
Rot. Bonds8

About 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689144) has the molecular formula C16H23F3N6S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689144
Molecular FormulaC16H23F3N6S
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCn1cc(C)cn1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H23F3N6S/c1-3-20-15(21-6-4-8-25-10-12(2)9-23-25)22-7-5-14-24-13(11-26-14)16(17,18)19/h9-11H,3-8H2,1-2H3,(H2,20,21,22)
InChIKeyPYROSMNBAPWQKA-UHFFFAOYSA-N
XLogP2.85
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.85
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-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617333
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689665
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688468
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688467
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689753
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687783
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689742
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109404473

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689144) is 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCCn1cc(C)cn1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is PYROSMNBAPWQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6S/c1-3-20-15(21-6-4-8-25-10-12(2)9-23-25)22-7-5-14-24-13(11-26-14)16(17,18)19/h9-11H,3-8H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 388.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).