1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide

C24H22N6O3S — CID 89299172

IUPAC1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide
SMILESCN1CC(c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccnn5)cc4c(=O)c3c2)C=N1
InChIInChI=1S/C24H22N6O3S/c1-30-14-19(12-27-30)18-10-22-23(25-11-18)7-6-17-5-4-16(9-21(17)24(22)31)15-34(32,33)28-13-20-3-2-8-26-29-20/h2-12,19,28H,13-15H2,1H3
InChIKeyBNTNPCWVVWJTIJ-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.17
Rot. Bonds6

About 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide

1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide (PubChem CID 89299172) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide
PubChem CID89299172
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide
SMILESCN1CC(c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccnn5)cc4c(=O)c3c2)C=N1
InChIInChI=1S/C24H22N6O3S/c1-30-14-19(12-27-30)18-10-22-23(25-11-18)7-6-17-5-4-16(9-21(17)24(22)31)15-34(32,33)28-13-20-3-2-8-26-29-20/h2-12,19,28H,13-15H2,1H3
InChIKeyBNTNPCWVVWJTIJ-UHFFFAOYSA-N
XLogP2.17
TPSA117.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide (CID 89299172) is 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide is CN1CC(c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccnn5)cc4c(=O)c3c2)C=N1.
What is the InChIKey of 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide?
The InChIKey is BNTNPCWVVWJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-30-14-19(12-27-30)18-10-22-23(25-11-18)7-6-17-5-4-16(9-21(17)24(22)31)15-34(32,33)28-13-20-3-2-8-26-29-20/h2-12,19,28H,13-15H2,1H3.
What are the key properties of 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide?
1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide has a molecular weight of 474.55 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-3,4-dihydropyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 89299172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).