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

C17H16ClF3N4O3 — CID 138483813

IUPAC5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCOc1cc(C(F)(F)F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H16ClF3N4O3/c1-28-13-6-11(17(19,20)21)3-2-10(13)8-25-5-4-24(9-14(25)26)12-7-22-23-16(27)15(12)18/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,27)
InChIKeyNNIZQQNNMCBPRU-UHFFFAOYSA-N
MW416.79 g/mol
LogP2.30
Rot. Bonds4

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

5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483813) has the molecular formula C17H16ClF3N4O3 and a molecular weight of 416.79 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483813
Molecular FormulaC17H16ClF3N4O3
Molecular Weight416.79 g/mol
Exact Mass416.09
IUPAC Name5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESCOc1cc(C(F)(F)F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H16ClF3N4O3/c1-28-13-6-11(17(19,20)21)3-2-10(13)8-25-5-4-24(9-14(25)26)12-7-22-23-16(27)15(12)18/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,27)
InChIKeyNNIZQQNNMCBPRU-UHFFFAOYSA-N
XLogP2.30
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.79
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 138483813) is 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is COc1cc(C(F)(F)F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is NNIZQQNNMCBPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O3/c1-28-13-6-11(17(19,20)21)3-2-10(13)8-25-5-4-24(9-14(25)26)12-7-22-23-16(27)15(12)18/h2-3,6-7H,4-5,8-9H2,1H3,(H,23,27).
What are the key properties of 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 416.79 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).