4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide

C22H21N5O — CID 113051326

IUPAC4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C22H21N5O/c1-22(2,3)17-8-6-16(7-9-17)21(28)25-20-13-12-19(26-27-20)24-18-10-4-15(14-23)5-11-18/h4-13H,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyDZSVXQMMMWQCEW-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.64
Rot. Bonds4

About 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide

4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide (PubChem CID 113051326) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide
PubChem CID113051326
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccc(C#N)cc3)nn2)cc1
InChIInChI=1S/C22H21N5O/c1-22(2,3)17-8-6-16(7-9-17)21(28)25-20-13-12-19(26-27-20)24-18-10-4-15(14-23)5-11-18/h4-13H,1-3H3,(H,24,26)(H,25,27,28)
InChIKeyDZSVXQMMMWQCEW-UHFFFAOYSA-N
XLogP4.64
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-tert-butylanilino)-N-(3-cyanophenyl)pyridine-3-carboxamide
CID 109163157
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
N-[6-(4-tert-butylanilino)pyridazin-3-yl]propanamide
CID 113047106
N-[6-(3-acetylanilino)pyridazin-3-yl]-4-tert-butylbenzamide
CID 113049064
N-(2-tert-butylphenyl)-6-(4-cyanoanilino)pyridazine-3-carboxamide
CID 109128319
6-(4-acetylanilino)-N-(4-tert-butylphenyl)pyridazine-3-carboxamide
CID 109128335
N-(4-acetamidophenyl)-6-(4-cyanoanilino)pyridine-3-carboxamide
CID 109164577
4-bromo-N-[6-(4-cyanoanilino)-3-pyridinyl]benzamide
CID 113022865
N-[6-(4-tert-butylanilino)pyridazin-3-yl]-3-methylbutanamide
CID 113047111
N-[6-(4-acetamidoanilino)pyridazin-3-yl]-4-fluorobenzamide
CID 113049285
methyl 4-[[5-[(4-cyanophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164642
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide (CID 113051326) is 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccc(C#N)cc3)nn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide?
The InChIKey is DZSVXQMMMWQCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-22(2,3)17-8-6-16(7-9-17)21(28)25-20-13-12-19(26-27-20)24-18-10-4-15(14-23)5-11-18/h4-13H,1-3H3,(H,24,26)(H,25,27,28).
What are the key properties of 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide?
4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-(4-cyanoanilino)pyridazin-3-yl]benzamide is sourced from PubChem (CID 113051326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).