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

C9H11F3N6 — CID 21298879

IUPAC1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H11F3N6/c10-9(11,12)6-15-8(14)16-7-2-5-18(17-7)4-1-3-13/h2,5H,1,4,6H2,(H3,14,15,16,17)
InChIKeyHKUMEEMCVVPKGN-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.09
Rot. Bonds4

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

1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298879) has the molecular formula C9H11F3N6 and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298879
Molecular FormulaC9H11F3N6
Molecular Weight260.22 g/mol
Exact Mass260.10
IUPAC Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C9H11F3N6/c10-9(11,12)6-15-8(14)16-7-2-5-18(17-7)4-1-3-13/h2,5H,1,4,6H2,(H3,14,15,16,17)
InChIKeyHKUMEEMCVVPKGN-UHFFFAOYSA-N
XLogP1.09
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298879) is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is N#CCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is HKUMEEMCVVPKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6/c10-9(11,12)6-15-8(14)16-7-2-5-18(17-7)4-1-3-13/h2,5H,1,4,6H2,(H3,14,15,16,17).
What are the key properties of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 260.22 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).