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

C17H21ClF3N5O2 — CID 171999615

IUPAC4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)c1ocnc1CN1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C17H21ClF3N5O2/c1-11(2)15-12(22-10-28-15)8-24-3-5-25(6-4-24)13-7-23-26(9-17(19,20)21)16(27)14(13)18/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeyWVUAOVZRUSTRCT-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.89
Rot. Bonds5

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

4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 171999615) has the molecular formula C17H21ClF3N5O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID171999615
Molecular FormulaC17H21ClF3N5O2
Molecular Weight419.84 g/mol
Exact Mass419.13
IUPAC Name4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)c1ocnc1CN1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1
InChIInChI=1S/C17H21ClF3N5O2/c1-11(2)15-12(22-10-28-15)8-24-3-5-25(6-4-24)13-7-23-26(9-17(19,20)21)16(27)14(13)18/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeyWVUAOVZRUSTRCT-UHFFFAOYSA-N
XLogP2.89
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 171999615) is 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)c1ocnc1CN1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is WVUAOVZRUSTRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N5O2/c1-11(2)15-12(22-10-28-15)8-24-3-5-25(6-4-24)13-7-23-26(9-17(19,20)21)16(27)14(13)18/h7,10-11H,3-6,8-9H2,1-2H3.
What are the key properties of 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 419.84 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 171999615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).