2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone

C21H21N7O2 — CID 122345954

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCc1ccn(-c2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)nn2)n1
InChIInChI=1S/C21H21N7O2/c1-15-8-9-28(24-15)20-7-6-19(22-23-20)26-10-12-27(13-11-26)21(29)14-17-16-4-2-3-5-18(16)30-25-17/h2-9H,10-14H2,1H3
InChIKeyZSCPKZJQBOWLPJ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.00
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 122345954) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
PubChem CID122345954
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
SMILESCc1ccn(-c2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)nn2)n1
InChIInChI=1S/C21H21N7O2/c1-15-8-9-28(24-15)20-7-6-19(22-23-20)26-10-12-27(13-11-26)21(29)14-17-16-4-2-3-5-18(16)30-25-17/h2-9H,10-14H2,1H3
InChIKeyZSCPKZJQBOWLPJ-UHFFFAOYSA-N
XLogP2.00
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylethanone
CID 70703419
2-(2-chlorophenyl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345835
2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058265
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 56922896
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 122345972
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-methyl-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylpropan-1-one
CID 133290882
2-(1,2-benzoxazol-3-yl)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 56699603

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 122345954) is 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone is Cc1ccn(-c2ccc(N3CCN(C(=O)Cc4noc5ccccc45)CC3)nn2)n1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is ZSCPKZJQBOWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-15-8-9-28(24-15)20-7-6-19(22-23-20)26-10-12-27(13-11-26)21(29)14-17-16-4-2-3-5-18(16)30-25-17/h2-9H,10-14H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 403.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122345954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).