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

C12H19F3N6O — CID 21279757

IUPACmethyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate
SMILES[H]/N=C(/CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C12H19F3N6O/c1-22-9(16)4-2-3-6-21-7-5-10(20-21)19-11(17)18-8-12(13,14)15/h5,7,16H,2-4,6,8H2,1H3,(H3,17,18,19,20)/b16-9-
InChIKeyVNGKMKSEKNKIIY-SXGWCWSVSA-N
MW320.32 g/mol
LogP1.97
Rot. Bonds7

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

methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate (PubChem CID 21279757) has the molecular formula C12H19F3N6O and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate.

Molecular Properties

Compound Namemethyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate
PubChem CID21279757
Molecular FormulaC12H19F3N6O
Molecular Weight320.32 g/mol
Exact Mass320.16
IUPAC Namemethyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate
SMILES[H]/N=C(/CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1)OC
InChIInChI=1S/C12H19F3N6O/c1-22-9(16)4-2-3-6-21-7-5-10(20-21)19-11(17)18-8-12(13,14)15/h5,7,16H,2-4,6,8H2,1H3,(H3,17,18,19,20)/b16-9-
InChIKeyVNGKMKSEKNKIIY-SXGWCWSVSA-N
XLogP1.97
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.97
H-Bond Donors ≤ 53
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]pentanimidate?
The IUPAC name of methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate (CID 21279757) is methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate.
What is the SMILES notation for methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate?
The canonical SMILES for methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate is [H]/N=C(/CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1)OC.
What is the InChIKey of methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate?
The InChIKey is VNGKMKSEKNKIIY-SXGWCWSVSA-N. The full InChI is InChI=1S/C12H19F3N6O/c1-22-9(16)4-2-3-6-21-7-5-10(20-21)19-11(17)18-8-12(13,14)15/h5,7,16H,2-4,6,8H2,1H3,(H3,17,18,19,20)/b16-9-.
What are the key properties of methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate?
methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanimidate has a molecular weight of 320.32 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 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]pentanimidate is sourced from PubChem (CID 21279757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).