4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C17H23ClF3N5O2 — CID 172904866

IUPAC4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)N1CCC(N2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)C1=O
InChIInChI=1S/C17H23ClF3N5O2/c1-11(2)25-4-3-12(15(25)27)23-5-7-24(8-6-23)13-9-22-26(10-17(19,20)21)16(28)14(13)18/h9,11-12H,3-8,10H2,1-2H3
InChIKeyAYQQMAIPRVUTGE-UHFFFAOYSA-N
MW421.85 g/mol
LogP1.59
Rot. Bonds4

About 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 172904866) has the molecular formula C17H23ClF3N5O2 and a molecular weight of 421.85 g/mol. Its IUPAC name is 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID172904866
Molecular FormulaC17H23ClF3N5O2
Molecular Weight421.85 g/mol
Exact Mass421.15
IUPAC Name4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)N1CCC(N2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)C1=O
InChIInChI=1S/C17H23ClF3N5O2/c1-11(2)25-4-3-12(15(25)27)23-5-7-24(8-6-23)13-9-22-26(10-17(19,20)21)16(28)14(13)18/h9,11-12H,3-8,10H2,1-2H3
InChIKeyAYQQMAIPRVUTGE-UHFFFAOYSA-N
XLogP1.59
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 172904866) is 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)N1CCC(N2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)C1=O.
What is the InChIKey of 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is AYQQMAIPRVUTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N5O2/c1-11(2)25-4-3-12(15(25)27)23-5-7-24(8-6-23)13-9-22-26(10-17(19,20)21)16(28)14(13)18/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 421.85 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 172904866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).