3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile

C17H15ClF3N5O — CID 138483649

IUPAC3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3cn[nH]c(=O)c3Cl)CC2)c1C(F)(F)F
InChIInChI=1S/C17H15ClF3N5O/c18-15-13(9-23-24-16(15)27)26-6-4-25(5-7-26)10-12-3-1-2-11(8-22)14(12)17(19,20)21/h1-3,9H,4-7,10H2,(H,24,27)
InChIKeyDDUHRDYHHLGWBW-UHFFFAOYSA-N
MW397.79 g/mol
LogP2.64
Rot. Bonds3

About 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile

3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 138483649) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID138483649
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3cn[nH]c(=O)c3Cl)CC2)c1C(F)(F)F
InChIInChI=1S/C17H15ClF3N5O/c18-15-13(9-23-24-16(15)27)26-6-4-25(5-7-26)10-12-3-1-2-11(8-22)14(12)17(19,20)21/h1-3,9H,4-7,10H2,(H,24,27)
InChIKeyDDUHRDYHHLGWBW-UHFFFAOYSA-N
XLogP2.64
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile (CID 138483649) is 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1cccc(CN2CCN(c3cn[nH]c(=O)c3Cl)CC2)c1C(F)(F)F.
What is the InChIKey of 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DDUHRDYHHLGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c18-15-13(9-23-24-16(15)27)26-6-4-25(5-7-26)10-12-3-1-2-11(8-22)14(12)17(19,20)21/h1-3,9H,4-7,10H2,(H,24,27).
What are the key properties of 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 397.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138483649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).