4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile

C21H21N7O — CID 122339253

IUPAC4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn2)n1
InChIInChI=1S/C21H21N7O/c1-15-13-16(2)28(25-15)20-8-7-19(23-24-20)26-9-11-27(12-10-26)21(29)18-5-3-17(14-22)4-6-18/h3-8,13H,9-12H2,1-2H3
InChIKeyKWJTUZSPGICULY-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.11
Rot. Bonds3

About 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile

4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122339253) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID122339253
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn2)n1
InChIInChI=1S/C21H21N7O/c1-15-13-16(2)28(25-15)20-8-7-19(23-24-20)26-9-11-27(12-10-26)21(29)18-5-3-17(14-22)4-6-18/h3-8,13H,9-12H2,1-2H3
InChIKeyKWJTUZSPGICULY-UHFFFAOYSA-N
XLogP2.11
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122338002
4-[4-[6-(dimethylamino)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122334084
4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 121145982
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 121034155
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122339198
(2,4-dichlorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034163
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
4-cyano-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122293094
3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122345898
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
[4-(dimethylamino)phenyl]-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337494

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile (CID 122339253) is 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile is Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn2)n1.
What is the InChIKey of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is KWJTUZSPGICULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-15-13-16(2)28(25-15)20-8-7-19(23-24-20)26-9-11-27(12-10-26)21(29)18-5-3-17(14-22)4-6-18/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122339253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).