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(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

C21H23N5O3 — CID 71799904

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1OC
InChIInChI=1S/C21H23N5O3/c1-28-17-7-5-6-16(20(17)29-2)21(27)26-14-12-25(13-15-26)19-9-8-18(22-23-19)24-10-3-4-11-24/h3-11H,12-15H2,1-2H3
InChIKeySAZCKUUBLVTBPG-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.25
Rot. Bonds5

About (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone

(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 71799904) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID71799904
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1OC
InChIInChI=1S/C21H23N5O3/c1-28-17-7-5-6-16(20(17)29-2)21(27)26-14-12-25(13-15-26)19-9-8-18(22-23-19)24-10-3-4-11-24/h3-11H,12-15H2,1-2H3
InChIKeySAZCKUUBLVTBPG-UHFFFAOYSA-N
XLogP2.25
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 71799904) is (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is SAZCKUUBLVTBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-17-7-5-6-16(20(17)29-2)21(27)26-14-12-25(13-15-26)19-9-8-18(22-23-19)24-10-3-4-11-24/h3-11H,12-15H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 393.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 71799904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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