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

C17H17Cl2F3N4O — CID 39771303

IUPAC4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17Cl2F3N4O/c18-14-9-23-26(16(27)15(14)19)11-25-6-4-24(5-7-25)10-12-2-1-3-13(8-12)17(20,21)22/h1-3,8-9H,4-7,10-11H2
InChIKeyQXGNTFSMKRJNLU-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.34
Rot. Bonds4

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

4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one (PubChem CID 39771303) has the molecular formula C17H17Cl2F3N4O and a molecular weight of 421.25 g/mol. Its IUPAC name is 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one
PubChem CID39771303
Molecular FormulaC17H17Cl2F3N4O
Molecular Weight421.25 g/mol
Exact Mass420.07
IUPAC Name4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H17Cl2F3N4O/c18-14-9-23-26(16(27)15(14)19)11-25-6-4-24(5-7-25)10-12-2-1-3-13(8-12)17(20,21)22/h1-3,8-9H,4-7,10-11H2
InChIKeyQXGNTFSMKRJNLU-UHFFFAOYSA-N
XLogP3.34
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one (CID 39771303) is 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one?
The InChIKey is QXGNTFSMKRJNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N4O/c18-14-9-23-26(16(27)15(14)19)11-25-6-4-24(5-7-25)10-12-2-1-3-13(8-12)17(20,21)22/h1-3,8-9H,4-7,10-11H2.
What are the key properties of 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one?
4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one has a molecular weight of 421.25 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 39771303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).