5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one

C23H30ClN5O2 — CID 91917435

IUPAC5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCC(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1=O
InChIInChI=1S/C23H30ClN5O2/c1-2-29-23(31)15-21(16-25-29)28-8-4-5-18(17-28)13-22(30)27-11-9-26(10-12-27)20-7-3-6-19(24)14-20/h3,6-7,14-16,18H,2,4-5,8-13,17H2,1H3
InChIKeyWEMCNVIWZXWYFT-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.87
Rot. Bonds5

About 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one

5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one (PubChem CID 91917435) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one
PubChem CID91917435
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCC(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1=O
InChIInChI=1S/C23H30ClN5O2/c1-2-29-23(31)15-21(16-25-29)28-8-4-5-18(17-28)13-22(30)27-11-9-26(10-12-27)20-7-3-6-19(24)14-20/h3,6-7,14-16,18H,2,4-5,8-13,17H2,1H3
InChIKeyWEMCNVIWZXWYFT-UHFFFAOYSA-N
XLogP2.87
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
The IUPAC name of 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one (CID 91917435) is 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one is CCn1ncc(N2CCCC(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)cc1=O.
What is the InChIKey of 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
The InChIKey is WEMCNVIWZXWYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-2-29-23(31)15-21(16-25-29)28-8-4-5-18(17-28)13-22(30)27-11-9-26(10-12-27)20-7-3-6-19(24)14-20/h3,6-7,14-16,18H,2,4-5,8-13,17H2,1H3.
What are the key properties of 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one has a molecular weight of 443.98 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one is sourced from PubChem (CID 91917435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).