4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one

C23H23ClN4O3 — CID 2988623

IUPAC4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C23H23ClN4O3/c1-2-31-19-10-8-17(9-11-19)22(29)27-14-12-26(13-15-27)20-16-25-28(23(30)21(20)24)18-6-4-3-5-7-18/h3-11,16H,2,12-15H2,1H3
InChIKeyBTSOLIJUGATOQX-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.25
Rot. Bonds5

About 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one

4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 2988623) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID2988623
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIInChI=1S/C23H23ClN4O3/c1-2-31-19-10-8-17(9-11-19)22(29)27-14-12-26(13-15-27)20-16-25-28(23(30)21(20)24)18-6-4-3-5-7-18/h3-11,16H,2,12-15H2,1H3
InChIKeyBTSOLIJUGATOQX-UHFFFAOYSA-N
XLogP3.25
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.25
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-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one (CID 2988623) is 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one is CCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1.
What is the InChIKey of 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is BTSOLIJUGATOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-2-31-19-10-8-17(9-11-19)22(29)27-14-12-26(13-15-27)20-16-25-28(23(30)21(20)24)18-6-4-3-5-7-18/h3-11,16H,2,12-15H2,1H3.
What are the key properties of 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 438.92 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 2988623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).