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

C12H17F3N6O2 — CID 70393794

IUPACmethyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
SMILES[H]/N=C(\CCCC(=O)OC)n1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N6O2/c1-23-10(22)4-2-3-8(16)21-6-5-9(20-21)19-11(17)18-7-12(13,14)15/h5-6,16H,2-4,7H2,1H3,(H3,17,18,19,20)/b16-8+
InChIKeyTWIVTBGNIFJAHH-LZYBPNLTSA-N
MW334.30 g/mol
LogP1.34
Rot. Bonds6

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

methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate (PubChem CID 70393794) has the molecular formula C12H17F3N6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
PubChem CID70393794
Molecular FormulaC12H17F3N6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Namemethyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
SMILES[H]/N=C(\CCCC(=O)OC)n1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H17F3N6O2/c1-23-10(22)4-2-3-8(16)21-6-5-9(20-21)19-11(17)18-7-12(13,14)15/h5-6,16H,2-4,7H2,1H3,(H3,17,18,19,20)/b16-8+
InChIKeyTWIVTBGNIFJAHH-LZYBPNLTSA-N
XLogP1.34
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
The IUPAC name of methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate (CID 70393794) is methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate is [H]/N=C(\CCCC(=O)OC)n1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
The InChIKey is TWIVTBGNIFJAHH-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H17F3N6O2/c1-23-10(22)4-2-3-8(16)21-6-5-9(20-21)19-11(17)18-7-12(13,14)15/h5-6,16H,2-4,7H2,1H3,(H3,17,18,19,20)/b16-8+.
What are the key properties of methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate has a molecular weight of 334.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-imino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 70393794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).