4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one

C16H15ClN4O4 — CID 24679779

IUPAC4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C16H15ClN4O4/c17-14-11(8-18-19-15(14)22)20-3-5-21(6-4-20)16(23)10-1-2-12-13(7-10)25-9-24-12/h1-2,7-8H,3-6,9H2,(H,19,22)
InChIKeyDJWYGPYQZBNVSR-UHFFFAOYSA-N
MW362.77 g/mol
LogP1.11
Rot. Bonds2

About 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one

4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 24679779) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID24679779
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C16H15ClN4O4/c17-14-11(8-18-19-15(14)22)20-3-5-21(6-4-20)16(23)10-1-2-12-13(7-10)25-9-24-12/h1-2,7-8H,3-6,9H2,(H,19,22)
InChIKeyDJWYGPYQZBNVSR-UHFFFAOYSA-N
XLogP1.11
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1H-pyridazin-6-one
CID 18142945
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 36886342
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690241
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one (CID 24679779) is 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one is O=C(c1ccc2c(c1)OCO2)N1CCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is DJWYGPYQZBNVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c17-14-11(8-18-19-15(14)22)20-3-5-21(6-4-20)16(23)10-1-2-12-13(7-10)25-9-24-12/h1-2,7-8H,3-6,9H2,(H,19,22).
What are the key properties of 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one?
4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 362.77 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 24679779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).