4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

C22H30ClN5O2 — CID 164771779

IUPAC4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCCc1ncccc1[C@H](C)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H30ClN5O2/c1-3-18-17(7-6-9-24-18)16(2)26-10-12-27(13-11-26)19-15-25-28(22(29)21(19)23)20-8-4-5-14-30-20/h6-7,9,15-16,20H,3-5,8,10-14H2,1-2H3/t16-,20?/m0/s1
InChIKeyJMWKHVLIBXHNIL-DJZRFWRSSA-N
MW431.97 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one

4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 164771779) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID164771779
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESCCc1ncccc1[C@H](C)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H30ClN5O2/c1-3-18-17(7-6-9-24-18)16(2)26-10-12-27(13-11-26)19-15-25-28(22(29)21(19)23)20-8-4-5-14-30-20/h6-7,9,15-16,20H,3-5,8,10-14H2,1-2H3/t16-,20?/m0/s1
InChIKeyJMWKHVLIBXHNIL-DJZRFWRSSA-N
XLogP3.44
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.44
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-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 164771779) is 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is CCc1ncccc1[C@H](C)N1CCN(c2cnn(C3CCCCO3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is JMWKHVLIBXHNIL-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-3-18-17(7-6-9-24-18)16(2)26-10-12-27(13-11-26)19-15-25-28(22(29)21(19)23)20-8-4-5-14-30-20/h6-7,9,15-16,20H,3-5,8,10-14H2,1-2H3/t16-,20?/m0/s1.
What are the key properties of 4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 431.97 g/mol, XLogP of 3.44, 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-[(1S)-1-(2-ethyl-3-pyridinyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 164771779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).