5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

C16H13Cl2F3N4O2 — CID 138472010

IUPAC5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N4O2/c17-11-3-1-2-10(16(19,20)21)9(11)7-25-5-4-24(8-13(25)26)12-6-22-23-15(27)14(12)18/h1-3,6H,4-5,7-8H2,(H,23,27)
InChIKeyKFAYHWKFCOUKSU-UHFFFAOYSA-N
MW421.21 g/mol
LogP2.94
Rot. Bonds3

About 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472010) has the molecular formula C16H13Cl2F3N4O2 and a molecular weight of 421.21 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472010
Molecular FormulaC16H13Cl2F3N4O2
Molecular Weight421.21 g/mol
Exact Mass420.04
IUPAC Name5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESO=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C16H13Cl2F3N4O2/c17-11-3-1-2-10(16(19,20)21)9(11)7-25-5-4-24(8-13(25)26)12-6-22-23-15(27)14(12)18/h1-3,6H,4-5,7-8H2,(H,23,27)
InChIKeyKFAYHWKFCOUKSU-UHFFFAOYSA-N
XLogP2.94
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483855
5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483813
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483815
5-chloro-4-[4-[(6-methoxy-3-pyridinyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483793
5-chloro-4-[4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138471944
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 166929570
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752
4-(6-amino-5-chloropyridazin-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 138484092
4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one
CID 138471777
5-chloro-4-[1-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138483892
5-chloro-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471903
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 168818836

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138472010) is 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is KFAYHWKFCOUKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O2/c17-11-3-1-2-10(16(19,20)21)9(11)7-25-5-4-24(8-13(25)26)12-6-22-23-15(27)14(12)18/h1-3,6H,4-5,7-8H2,(H,23,27).
What are the key properties of 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 421.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).