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

C18H21ClF3N5O — CID 14726261

IUPAC4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
SMILESCn1ncc(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1=O
InChIInChI=1S/C18H21ClF3N5O/c1-25-17(28)16(19)15(12-24-25)23-5-6-26-7-9-27(10-8-26)14-4-2-3-13(11-14)18(20,21)22/h2-4,11-12,23H,5-10H2,1H3
InChIKeyJIOHRKHRIQRDNI-UHFFFAOYSA-N
MW415.85 g/mol
LogP2.69
Rot. Bonds5

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

4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one (PubChem CID 14726261) has the molecular formula C18H21ClF3N5O and a molecular weight of 415.85 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
PubChem CID14726261
Molecular FormulaC18H21ClF3N5O
Molecular Weight415.85 g/mol
Exact Mass415.14
IUPAC Name4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one
SMILESCn1ncc(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1=O
InChIInChI=1S/C18H21ClF3N5O/c1-25-17(28)16(19)15(12-24-25)23-5-6-26-7-9-27(10-8-26)14-4-2-3-13(11-14)18(20,21)22/h2-4,11-12,23H,5-10H2,1H3
InChIKeyJIOHRKHRIQRDNI-UHFFFAOYSA-N
XLogP2.69
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one (CID 14726261) is 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one is Cn1ncc(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
The InChIKey is JIOHRKHRIQRDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5O/c1-25-17(28)16(19)15(12-24-25)23-5-6-26-7-9-27(10-8-26)14-4-2-3-13(11-14)18(20,21)22/h2-4,11-12,23H,5-10H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one?
4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one has a molecular weight of 415.85 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]pyridazin-3-one is sourced from PubChem (CID 14726261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).