N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide

C24H21N5O3 — CID 45166854

IUPACN-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide
SMILESCOc1ccc(-c2cccc3c2OC(CNC(=O)c2ccccc2-n2cccn2)C3)nn1
InChIInChI=1S/C24H21N5O3/c1-31-22-11-10-20(27-28-22)18-8-4-6-16-14-17(32-23(16)18)15-25-24(30)19-7-2-3-9-21(19)29-13-5-12-26-29/h2-13,17H,14-15H2,1H3,(H,25,30)
InChIKeyCFAUVOJLCZDXBG-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.07
Rot. Bonds6

About N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide

N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide (PubChem CID 45166854) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide
PubChem CID45166854
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC NameN-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide
SMILESCOc1ccc(-c2cccc3c2OC(CNC(=O)c2ccccc2-n2cccn2)C3)nn1
InChIInChI=1S/C24H21N5O3/c1-31-22-11-10-20(27-28-22)18-8-4-6-16-14-17(32-23(16)18)15-25-24(30)19-7-2-3-9-21(19)29-13-5-12-26-29/h2-13,17H,14-15H2,1H3,(H,25,30)
InChIKeyCFAUVOJLCZDXBG-UHFFFAOYSA-N
XLogP3.07
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide?
The IUPAC name of N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide (CID 45166854) is N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide is COc1ccc(-c2cccc3c2OC(CNC(=O)c2ccccc2-n2cccn2)C3)nn1.
What is the InChIKey of N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide?
The InChIKey is CFAUVOJLCZDXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-31-22-11-10-20(27-28-22)18-8-4-6-16-14-17(32-23(16)18)15-25-24(30)19-7-2-3-9-21(19)29-13-5-12-26-29/h2-13,17H,14-15H2,1H3,(H,25,30).
What are the key properties of N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide?
N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide is sourced from PubChem (CID 45166854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).