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

C11H15ClF3N5O — CID 114441092

IUPAC4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCN(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C11H15ClF3N5O/c1-18-2-4-19(5-3-18)17-8-6-16-20(7-11(13,14)15)10(21)9(8)12/h6,17H,2-5,7H2,1H3
InChIKeyOKSZYFAETJJFFC-UHFFFAOYSA-N
MW325.72 g/mol
LogP1.03
Rot. Bonds3

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

4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114441092) has the molecular formula C11H15ClF3N5O and a molecular weight of 325.72 g/mol. Its IUPAC name is 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114441092
Molecular FormulaC11H15ClF3N5O
Molecular Weight325.72 g/mol
Exact Mass325.09
IUPAC Name4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCN1CCN(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C11H15ClF3N5O/c1-18-2-4-19(5-3-18)17-8-6-16-20(7-11(13,14)15)10(21)9(8)12/h6,17H,2-5,7H2,1H3
InChIKeyOKSZYFAETJJFFC-UHFFFAOYSA-N
XLogP1.03
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114441092) is 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CN1CCN(Nc2cnn(CC(F)(F)F)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is OKSZYFAETJJFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N5O/c1-18-2-4-19(5-3-18)17-8-6-16-20(7-11(13,14)15)10(21)9(8)12/h6,17H,2-5,7H2,1H3.
What are the key properties of 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 325.72 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-methylpiperazin-1-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114441092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).