1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide

C23H26N4O4S — CID 4881597

IUPAC1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CCC2=O)c1
InChIInChI=1S/C23H26N4O4S/c1-16-5-6-17(2)21(15-16)27-22(28)12-11-20(25-27)23(29)24-18-7-9-19(10-8-18)32(30,31)26-13-3-4-14-26/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,29)
InChIKeyCHHVLUGIKCMHIH-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.21
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide

1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide (PubChem CID 4881597) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide
PubChem CID4881597
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CCC2=O)c1
InChIInChI=1S/C23H26N4O4S/c1-16-5-6-17(2)21(15-16)27-22(28)12-11-20(25-27)23(29)24-18-7-9-19(10-8-18)32(30,31)26-13-3-4-14-26/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,29)
InChIKeyCHHVLUGIKCMHIH-UHFFFAOYSA-N
XLogP3.21
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide (CID 4881597) is 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CCC2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is CHHVLUGIKCMHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-16-5-6-17(2)21(15-16)27-22(28)12-11-20(25-27)23(29)24-18-7-9-19(10-8-18)32(30,31)26-13-3-4-14-26/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,29).
What are the key properties of 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide?
1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-6-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 4881597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).