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

C17H16F3N5O — CID 138472598

IUPAC3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3cn[nH]c(=O)c3)CC2)c1C(F)(F)F
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)16-12(9-21)2-1-3-13(16)11-24-4-6-25(7-5-24)14-8-15(26)23-22-10-14/h1-3,8,10H,4-7,11H2,(H,23,26)
InChIKeyKDPRATOSSWAKSC-UHFFFAOYSA-N
MW363.34 g/mol
LogP1.98
Rot. Bonds3

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

3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 138472598) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID138472598
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3cn[nH]c(=O)c3)CC2)c1C(F)(F)F
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)16-12(9-21)2-1-3-13(16)11-24-4-6-25(7-5-24)14-8-15(26)23-22-10-14/h1-3,8,10H,4-7,11H2,(H,23,26)
InChIKeyKDPRATOSSWAKSC-UHFFFAOYSA-N
XLogP1.98
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile (CID 138472598) is 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1cccc(CN2CCN(c3cn[nH]c(=O)c3)CC2)c1C(F)(F)F.
What is the InChIKey of 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KDPRATOSSWAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)16-12(9-21)2-1-3-13(16)11-24-4-6-25(7-5-24)14-8-15(26)23-22-10-14/h1-3,8,10H,4-7,11H2,(H,23,26).
What are the key properties of 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile?
3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 363.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 138472598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).