4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C17H21ClF3N5O2 — CID 172904854

IUPAC4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=C1C(N2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)CCN1C1CC1
InChIInChI=1S/C17H21ClF3N5O2/c18-14-13(9-22-26(16(14)28)10-17(19,20)21)24-7-5-23(6-8-24)12-3-4-25(15(12)27)11-1-2-11/h9,11-12H,1-8,10H2
InChIKeyJMHBDFSIHFYFIQ-UHFFFAOYSA-N
MW419.84 g/mol
LogP1.34
Rot. Bonds4

About 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 172904854) has the molecular formula C17H21ClF3N5O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID172904854
Molecular FormulaC17H21ClF3N5O2
Molecular Weight419.84 g/mol
Exact Mass419.13
IUPAC Name4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESO=C1C(N2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)CCN1C1CC1
InChIInChI=1S/C17H21ClF3N5O2/c18-14-13(9-22-26(16(14)28)10-17(19,20)21)24-7-5-23(6-8-24)12-3-4-25(15(12)27)11-1-2-11/h9,11-12H,1-8,10H2
InChIKeyJMHBDFSIHFYFIQ-UHFFFAOYSA-N
XLogP1.34
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 51.34
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-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 172904854) is 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is O=C1C(N2CCN(c3cnn(CC(F)(F)F)c(=O)c3Cl)CC2)CCN1C1CC1.
What is the InChIKey of 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is JMHBDFSIHFYFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N5O2/c18-14-13(9-22-26(16(14)28)10-17(19,20)21)24-7-5-23(6-8-24)12-3-4-25(15(12)27)11-1-2-11/h9,11-12H,1-8,10H2.
What are the key properties of 4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[4-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 419.84 g/mol, XLogP of 1.34, 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-(1-cyclopropyl-2-oxopyrrolidin-3-yl)piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 172904854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).