[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone

C24H21N7O3 — CID 121059939

IUPAC[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C24H21N7O3/c32-24(20-15-25-31(28-20)18-4-2-1-3-5-18)30-12-10-29(11-13-30)23-9-7-19(26-27-23)17-6-8-21-22(14-17)34-16-33-21/h1-9,14-15H,10-13,16H2
InChIKeyRFYDEBYTVGMBJY-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.42
Rot. Bonds4

About [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone

[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 121059939) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID121059939
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
InChIInChI=1S/C24H21N7O3/c32-24(20-15-25-31(28-20)18-4-2-1-3-5-18)30-12-10-29(11-13-30)23-9-7-19(26-27-23)17-6-8-21-22(14-17)34-16-33-21/h1-9,14-15H,10-13,16H2
InChIKeyRFYDEBYTVGMBJY-UHFFFAOYSA-N
XLogP2.42
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 122334029
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 121059972
2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121059948
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121059960
[4-(3-chlorophenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51176610
[4-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 90491287
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 122341014
1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 121059887
3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121059971
3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
CID 121059928
4-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 121059919

Frequently Asked Questions

What is the IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 121059939) is [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.
What is the InChIKey of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is RFYDEBYTVGMBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c32-24(20-15-25-31(28-20)18-4-2-1-3-5-18)30-12-10-29(11-13-30)23-9-7-19(26-27-23)17-6-8-21-22(14-17)34-16-33-21/h1-9,14-15H,10-13,16H2.
What are the key properties of [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 455.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 121059939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).