1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine

C15H18F3N5O — CID 57128071

IUPAC1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccn(CCOCc2ccccc2)n1
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)11-20-14(19)21-13-6-7-23(22-13)8-9-24-10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H3,19,20,21,22)
InChIKeyLMWXNYRJHQQHPO-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.39
Rot. Bonds7

About 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 57128071) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID57128071
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1ccn(CCOCc2ccccc2)n1
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)11-20-14(19)21-13-6-7-23(22-13)8-9-24-10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H3,19,20,21,22)
InChIKeyLMWXNYRJHQQHPO-UHFFFAOYSA-N
XLogP2.39
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 57128071) is 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1ccn(CCOCc2ccccc2)n1.
What is the InChIKey of 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is LMWXNYRJHQQHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c16-15(17,18)11-20-14(19)21-13-6-7-23(22-13)8-9-24-10-12-4-2-1-3-5-12/h1-7H,8-11H2,(H3,19,20,21,22).
What are the key properties of 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 341.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylmethoxyethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 57128071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).