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

C12H18F3N5O2 — CID 70516588

IUPACmethyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O2/c1-22-10(21)4-2-3-6-20-7-5-9(19-20)18-11(16)17-8-12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H3,16,17,18,19)
InChIKeyDDGANAGZXIYTNX-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.52
Rot. Bonds7

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

methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate (PubChem CID 70516588) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
PubChem CID70516588
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Namemethyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N5O2/c1-22-10(21)4-2-3-6-20-7-5-9(19-20)18-11(16)17-8-12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H3,16,17,18,19)
InChIKeyDDGANAGZXIYTNX-UHFFFAOYSA-N
XLogP1.52
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate (CID 70516588) is methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate is COC(=O)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
The InChIKey is DDGANAGZXIYTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-22-10(21)4-2-3-6-20-7-5-9(19-20)18-11(16)17-8-12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H3,16,17,18,19).
What are the key properties of methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate?
methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate has a molecular weight of 321.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 70516588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).