2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one

C29H27ClN4O2 — CID 123478464

IUPAC2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one
SMILESO=C(CCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H27ClN4O2/c30-24-11-13-25(14-12-24)32-17-19-33(20-18-32)27(35)15-16-34-28(36)21-26(22-7-3-1-4-8-22)29(31-34)23-9-5-2-6-10-23/h1-14,21H,15-20H2
InChIKeyZJHAXYASUVCTHY-UHFFFAOYSA-N
MW499.01 g/mol
LogP4.97
Rot. Bonds6

About 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one (PubChem CID 123478464) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one
PubChem CID123478464
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one
SMILESO=C(CCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H27ClN4O2/c30-24-11-13-25(14-12-24)32-17-19-33(20-18-32)27(35)15-16-34-28(36)21-26(22-7-3-1-4-8-22)29(31-34)23-9-5-2-6-10-23/h1-14,21H,15-20H2
InChIKeyZJHAXYASUVCTHY-UHFFFAOYSA-N
XLogP4.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one (CID 123478464) is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one is O=C(CCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
The InChIKey is ZJHAXYASUVCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c30-24-11-13-25(14-12-24)32-17-19-33(20-18-32)27(35)15-16-34-28(36)21-26(22-7-3-1-4-8-22)29(31-34)23-9-5-2-6-10-23/h1-14,21H,15-20H2.
What are the key properties of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one?
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one has a molecular weight of 499.01 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5,6-diphenylpyridazin-3-one is sourced from PubChem (CID 123478464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).