N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide

C11H15F3N8 — CID 21279849

IUPACN'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide
SMILESN#C/N=C(\N)CCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H15F3N8/c12-11(13,14)6-18-10(17)20-9-3-5-22(21-9)4-1-2-8(16)19-7-15/h3,5H,1-2,4,6H2,(H2,16,19)(H3,17,18,20,21)
InChIKeyKAQWERNUOGRINB-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.79
Rot. Bonds6

About N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide

N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide (PubChem CID 21279849) has the molecular formula C11H15F3N8 and a molecular weight of 316.29 g/mol. Its IUPAC name is N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide
PubChem CID21279849
Molecular FormulaC11H15F3N8
Molecular Weight316.29 g/mol
Exact Mass316.14
IUPAC NameN'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide
SMILESN#C/N=C(\N)CCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H15F3N8/c12-11(13,14)6-18-10(17)20-9-3-5-22(21-9)4-1-2-8(16)19-7-15/h3,5H,1-2,4,6H2,(H2,16,19)(H3,17,18,20,21)
InChIKeyKAQWERNUOGRINB-UHFFFAOYSA-N
XLogP0.79
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide?
The IUPAC name of N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide (CID 21279849) is N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide.
What is the SMILES notation for N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide?
The canonical SMILES for N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide is N#C/N=C(\N)CCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide?
The InChIKey is KAQWERNUOGRINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N8/c12-11(13,14)6-18-10(17)20-9-3-5-22(21-9)4-1-2-8(16)19-7-15/h3,5H,1-2,4,6H2,(H2,16,19)(H3,17,18,20,21).
What are the key properties of N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide?
N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide has a molecular weight of 316.29 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide is sourced from PubChem (CID 21279849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).