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

C11H15F3N6O — CID 21279852

IUPAC1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCOCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H15F3N6O/c12-11(13,14)8-17-10(16)18-9-2-4-20(19-9)5-7-21-6-1-3-15/h2,4H,1,5-8H2,(H3,16,17,18,19)
InChIKeyGAWUTBWBYPACGD-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.10
Rot. Bonds7

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

1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279852) has the molecular formula C11H15F3N6O and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279852
Molecular FormulaC11H15F3N6O
Molecular Weight304.28 g/mol
Exact Mass304.13
IUPAC Name1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCOCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H15F3N6O/c12-11(13,14)8-17-10(16)18-9-2-4-20(19-9)5-7-21-6-1-3-15/h2,4H,1,5-8H2,(H3,16,17,18,19)
InChIKeyGAWUTBWBYPACGD-UHFFFAOYSA-N
XLogP1.10
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279852) is 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CCCOCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is GAWUTBWBYPACGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N6O/c12-11(13,14)8-17-10(16)18-9-2-4-20(19-9)5-7-21-6-1-3-15/h2,4H,1,5-8H2,(H3,16,17,18,19).
What are the key properties of 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 304.28 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-cyanoethoxy)ethyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).