5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide

C11H18F3N7 — CID 21279840

IUPAC5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H18F3N7/c12-11(13,14)7-18-10(17)19-9-4-6-21(20-9)5-2-1-3-8(15)16/h4,6H,1-3,5,7H2,(H3,15,16)(H3,17,18,19,20)
InChIKeyFAFPSEFQZUPEJR-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.28
Rot. Bonds7

About 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide

5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide (PubChem CID 21279840) has the molecular formula C11H18F3N7 and a molecular weight of 305.31 g/mol. Its IUPAC name is 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide.

Molecular Properties

Compound Name5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide
PubChem CID21279840
Molecular FormulaC11H18F3N7
Molecular Weight305.31 g/mol
Exact Mass305.16
IUPAC Name5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide
SMILES[H]/N=C(\N)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H18F3N7/c12-11(13,14)7-18-10(17)19-9-4-6-21(20-9)5-2-1-3-8(15)16/h4,6H,1-3,5,7H2,(H3,15,16)(H3,17,18,19,20)
InChIKeyFAFPSEFQZUPEJR-UHFFFAOYSA-N
XLogP1.28
TPSA118.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.28
H-Bond Donors ≤ 54
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 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide?
The IUPAC name of 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide (CID 21279840) is 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide.
What is the SMILES notation for 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide?
The canonical SMILES for 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide is [H]/N=C(\N)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide?
The InChIKey is FAFPSEFQZUPEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N7/c12-11(13,14)7-18-10(17)19-9-4-6-21(20-9)5-2-1-3-8(15)16/h4,6H,1-3,5,7H2,(H3,15,16)(H3,17,18,19,20).
What are the key properties of 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide?
5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide has a molecular weight of 305.31 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidamide is sourced from PubChem (CID 21279840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).