4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one

C16H22ClF2N5O3 — CID 171999903

IUPAC4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one
SMILESO=C(CN1CCN(c2cnn(CC(F)F)c(=O)c2Cl)CC1)N1CCOCC1
InChIInChI=1S/C16H22ClF2N5O3/c17-15-12(9-20-24(16(15)26)10-13(18)19)22-3-1-21(2-4-22)11-14(25)23-5-7-27-8-6-23/h9,13H,1-8,10-11H2
InChIKeyOGCZEVJFVDRVSM-UHFFFAOYSA-N
MW405.83 g/mol
LogP0.14
Rot. Bonds5

About 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one

4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 171999903) has the molecular formula C16H22ClF2N5O3 and a molecular weight of 405.83 g/mol. Its IUPAC name is 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID171999903
Molecular FormulaC16H22ClF2N5O3
Molecular Weight405.83 g/mol
Exact Mass405.14
IUPAC Name4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one
SMILESO=C(CN1CCN(c2cnn(CC(F)F)c(=O)c2Cl)CC1)N1CCOCC1
InChIInChI=1S/C16H22ClF2N5O3/c17-15-12(9-20-24(16(15)26)10-13(18)19)22-3-1-21(2-4-22)11-14(25)23-5-7-27-8-6-23/h9,13H,1-8,10-11H2
InChIKeyOGCZEVJFVDRVSM-UHFFFAOYSA-N
XLogP0.14
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one (CID 171999903) is 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one is O=C(CN1CCN(c2cnn(CC(F)F)c(=O)c2Cl)CC1)N1CCOCC1.
What is the InChIKey of 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is OGCZEVJFVDRVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF2N5O3/c17-15-12(9-20-24(16(15)26)10-13(18)19)22-3-1-21(2-4-22)11-14(25)23-5-7-27-8-6-23/h9,13H,1-8,10-11H2.
What are the key properties of 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 405.83 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-difluoroethyl)-5-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 171999903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).