4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H14ClF3N4O — CID 104977398

IUPAC4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC[C@H]1CN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CCN1
InChIInChI=1S/C11H14ClF3N4O/c1-7-5-18(3-2-16-7)8-4-17-19(6-11(13,14)15)10(20)9(8)12/h4,7,16H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyDOIWLMABTWLGLV-ZETCQYMHSA-N
MW310.71 g/mol
LogP1.26
Rot. Bonds2

About 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 104977398) has the molecular formula C11H14ClF3N4O and a molecular weight of 310.71 g/mol. Its IUPAC name is 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID104977398
Molecular FormulaC11H14ClF3N4O
Molecular Weight310.71 g/mol
Exact Mass310.08
IUPAC Name4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESC[C@H]1CN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CCN1
InChIInChI=1S/C11H14ClF3N4O/c1-7-5-18(3-2-16-7)8-4-17-19(6-11(13,14)15)10(20)9(8)12/h4,7,16H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyDOIWLMABTWLGLV-ZETCQYMHSA-N
XLogP1.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 104977398) is 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is C[C@H]1CN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CCN1.
What is the InChIKey of 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is DOIWLMABTWLGLV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14ClF3N4O/c1-7-5-18(3-2-16-7)8-4-17-19(6-11(13,14)15)10(20)9(8)12/h4,7,16H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 310.71 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3S)-3-methylpiperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 104977398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).