5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile

C15H13ClF3N5O — CID 133299904

IUPAC5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile
SMILESN#CCCCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C15H13ClF3N5O/c16-13-11(21-7-3-1-2-6-20)9-23-24(14(13)25)12-5-4-10(8-22-12)15(17,18)19/h4-5,8-9,21H,1-3,7H2
InChIKeyREOMWTMSIOAHDW-UHFFFAOYSA-N
MW371.75 g/mol
LogP3.41
Rot. Bonds6

About 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile

5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile (PubChem CID 133299904) has the molecular formula C15H13ClF3N5O and a molecular weight of 371.75 g/mol. Its IUPAC name is 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile.

Molecular Properties

Compound Name5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile
PubChem CID133299904
Molecular FormulaC15H13ClF3N5O
Molecular Weight371.75 g/mol
Exact Mass371.08
IUPAC Name5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile
SMILESN#CCCCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C15H13ClF3N5O/c16-13-11(21-7-3-1-2-6-20)9-23-24(14(13)25)12-5-4-10(8-22-12)15(17,18)19/h4-5,8-9,21H,1-3,7H2
InChIKeyREOMWTMSIOAHDW-UHFFFAOYSA-N
XLogP3.41
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile?
The IUPAC name of 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile (CID 133299904) is 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile.
What is the SMILES notation for 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile?
The canonical SMILES for 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile is N#CCCCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile?
The InChIKey is REOMWTMSIOAHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O/c16-13-11(21-7-3-1-2-6-20)9-23-24(14(13)25)12-5-4-10(8-22-12)15(17,18)19/h4-5,8-9,21H,1-3,7H2.
What are the key properties of 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile?
5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile has a molecular weight of 371.75 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]pentanenitrile is sourced from PubChem (CID 133299904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).