4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one

C21H17Cl2FN4O2 — CID 1489598

IUPAC4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one
SMILESO=C(c1ccccc1F)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H17Cl2FN4O2/c22-14-4-3-5-15(12-14)28-21(30)19(23)18(13-25-28)26-8-10-27(11-9-26)20(29)16-6-1-2-7-17(16)24/h1-7,12-13H,8-11H2
InChIKeySTPJWKSVXPZEBD-UHFFFAOYSA-N
MW447.30 g/mol
LogP3.64
Rot. Bonds3

About 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one

4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 1489598) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one
PubChem CID1489598
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one
SMILESO=C(c1ccccc1F)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1
InChIInChI=1S/C21H17Cl2FN4O2/c22-14-4-3-5-15(12-14)28-21(30)19(23)18(13-25-28)26-8-10-27(11-9-26)20(29)16-6-1-2-7-17(16)24/h1-7,12-13H,8-11H2
InChIKeySTPJWKSVXPZEBD-UHFFFAOYSA-N
XLogP3.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one (CID 1489598) is 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one is O=C(c1ccccc1F)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is STPJWKSVXPZEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c22-14-4-3-5-15(12-14)28-21(30)19(23)18(13-25-28)26-8-10-27(11-9-26)20(29)16-6-1-2-7-17(16)24/h1-7,12-13H,8-11H2.
What are the key properties of 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one?
4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 447.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chlorophenyl)-5-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 1489598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).