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

C12H17F3N8O — CID 21279785

IUPACN'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide
SMILESN#C/N=C(\N)CCOCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N8O/c13-12(14,15)7-19-11(18)21-10-1-3-23(22-10)4-6-24-5-2-9(17)20-8-16/h1,3H,2,4-7H2,(H2,17,20)(H3,18,19,21,22)
InChIKeyNMEHOURFUMIYNV-UHFFFAOYSA-N
MW346.32 g/mol
LogP0.42
Rot. Bonds8

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

N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide (PubChem CID 21279785) has the molecular formula C12H17F3N8O and a molecular weight of 346.32 g/mol. Its IUPAC name is N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide.

Molecular Properties

Compound NameN'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide
PubChem CID21279785
Molecular FormulaC12H17F3N8O
Molecular Weight346.32 g/mol
Exact Mass346.15
IUPAC NameN'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide
SMILESN#C/N=C(\N)CCOCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N8O/c13-12(14,15)7-19-11(18)21-10-1-3-23(22-10)4-6-24-5-2-9(17)20-8-16/h1,3H,2,4-7H2,(H2,17,20)(H3,18,19,21,22)
InChIKeyNMEHOURFUMIYNV-UHFFFAOYSA-N
XLogP0.42
TPSA139.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-(2-(2,2,2-trifluoroethoxy)ethyl)-1H-pyrazol-3-amine
CID 61490885
1-(4-Hydroxybutyl)-3-[2-(2,2,2-trifluoroethyl)guanidino]pyrazole
CID 20451304
1-[1-(3-Hydroxypropyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20458262
methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate
CID 21279757
5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide
CID 21279840
1-(2-Hydroxyethyl)-3-[2-(2,2,2-trifluoroethyl)guanidino]pyrazole
CID 21279848
N'-cyano-4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butanimidamide
CID 21279849
1-[2-(2-Cyanoethoxy)ethyl]-3-[2-(2,2,2-trifluoroethyl)guanidino]pyrazole
CID 21279852
3-[2-(2,2,2-Trifluoroethyl)guanidino]-1-(3-aminopropyl)pyrazole
CID 21298766
3-[2-(2,2,2-Trifluoroethyl)guanidino]-1-(2-cyanoethyl)pyrazole
CID 21298879
1-(3,3,3-Trifluoro-2-propoxypropyl)pyrazol-3-amine
CID 172309891
1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine
CID 10021359

Frequently Asked Questions

What is the IUPAC name of N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide?
The IUPAC name of N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide (CID 21279785) is N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide.
What is the SMILES notation for N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide?
The canonical SMILES for N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide is N#C/N=C(\N)CCOCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide?
The InChIKey is NMEHOURFUMIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N8O/c13-12(14,15)7-19-11(18)21-10-1-3-23(22-10)4-6-24-5-2-9(17)20-8-16/h1,3H,2,4-7H2,(H2,17,20)(H3,18,19,21,22).
What are the key properties of N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide?
N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide has a molecular weight of 346.32 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-3-[2-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]ethoxy]propanimidamide is sourced from PubChem (CID 21279785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).