3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C16H17ClN4O3 — CID 110802832

IUPAC3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)=NN1
InChIInChI=1S/C16H17ClN4O3/c17-12-3-1-2-11(10-12)15(23)20-6-8-21(9-7-20)16(24)13-4-5-14(22)19-18-13/h1-3,10H,4-9H2,(H,19,22)
InChIKeyBGUPBPBVTNWFLY-UHFFFAOYSA-N
MW348.79 g/mol
LogP0.89
Rot. Bonds2

About 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110802832) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110802832
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)=NN1
InChIInChI=1S/C16H17ClN4O3/c17-12-3-1-2-11(10-12)15(23)20-6-8-21(9-7-20)16(24)13-4-5-14(22)19-18-13/h1-3,10H,4-9H2,(H,19,22)
InChIKeyBGUPBPBVTNWFLY-UHFFFAOYSA-N
XLogP0.89
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110802367
3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814711
3-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 108725805
3-(4-benzylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 110757174
3-[4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814717
3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 4825839
3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 25483722
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236324
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
3-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110802732
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 110802832) is 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)=NN1.
What is the InChIKey of 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BGUPBPBVTNWFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c17-12-3-1-2-11(10-12)15(23)20-6-8-21(9-7-20)16(24)13-4-5-14(22)19-18-13/h1-3,10H,4-9H2,(H,19,22).
What are the key properties of 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 348.79 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110802832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).