2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one

C21H27ClF3N5O — CID 19817592

IUPAC2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
SMILESCC(C)(C)n1ncc(NCCN2CCNC(c3cccc(C(F)(F)F)c3)C2)c(Cl)c1=O
InChIInChI=1S/C21H27ClF3N5O/c1-20(2,3)30-19(31)18(22)16(12-28-30)26-7-9-29-10-8-27-17(13-29)14-5-4-6-15(11-14)21(23,24)25/h4-6,11-12,17,26-27H,7-10,13H2,1-3H3
InChIKeyCMLGCDCKOQVCJV-UHFFFAOYSA-N
MW457.93 g/mol
LogP3.73
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one

2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one (PubChem CID 19817592) has the molecular formula C21H27ClF3N5O and a molecular weight of 457.93 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
PubChem CID19817592
Molecular FormulaC21H27ClF3N5O
Molecular Weight457.93 g/mol
Exact Mass457.19
IUPAC Name2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
SMILESCC(C)(C)n1ncc(NCCN2CCNC(c3cccc(C(F)(F)F)c3)C2)c(Cl)c1=O
InChIInChI=1S/C21H27ClF3N5O/c1-20(2,3)30-19(31)18(22)16(12-28-30)26-7-9-29-10-8-27-17(13-29)14-5-4-6-15(11-14)21(23,24)25/h4-6,11-12,17,26-27H,7-10,13H2,1-3H3
InChIKeyCMLGCDCKOQVCJV-UHFFFAOYSA-N
XLogP3.73
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one (CID 19817592) is 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one is CC(C)(C)n1ncc(NCCN2CCNC(c3cccc(C(F)(F)F)c3)C2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
The InChIKey is CMLGCDCKOQVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N5O/c1-20(2,3)30-19(31)18(22)16(12-28-30)26-7-9-29-10-8-27-17(13-29)14-5-4-6-15(11-14)21(23,24)25/h4-6,11-12,17,26-27H,7-10,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one has a molecular weight of 457.93 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[2-[3-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one is sourced from PubChem (CID 19817592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).