2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

C25H31N5O4S — CID 68991679

IUPAC2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)C(CC2CCCC2)n2ncc(S(=O)c3ccccc3)cc2=O)n1
InChIInChI=1S/C25H31N5O4S/c1-25(2,33)17-29-13-12-22(28-29)27-24(32)21(14-18-8-6-7-9-18)30-23(31)15-20(16-26-30)35(34)19-10-4-3-5-11-19/h3-5,10-13,15-16,18,21,33H,6-9,14,17H2,1-2H3,(H,27,28,32)
InChIKeyMBJYGKPHZMWIAC-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.14
Rot. Bonds9

About 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide

2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (PubChem CID 68991679) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
PubChem CID68991679
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
SMILESCC(C)(O)Cn1ccc(NC(=O)C(CC2CCCC2)n2ncc(S(=O)c3ccccc3)cc2=O)n1
InChIInChI=1S/C25H31N5O4S/c1-25(2,33)17-29-13-12-22(28-29)27-24(32)21(14-18-8-6-7-9-18)30-23(31)15-20(16-26-30)35(34)19-10-4-3-5-11-19/h3-5,10-13,15-16,18,21,33H,6-9,14,17H2,1-2H3,(H,27,28,32)
InChIKeyMBJYGKPHZMWIAC-UHFFFAOYSA-N
XLogP3.14
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The IUPAC name of 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide (CID 68991679) is 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is CC(C)(O)Cn1ccc(NC(=O)C(CC2CCCC2)n2ncc(S(=O)c3ccccc3)cc2=O)n1.
What is the InChIKey of 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
The InChIKey is MBJYGKPHZMWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-25(2,33)17-29-13-12-22(28-29)27-24(32)21(14-18-8-6-7-9-18)30-23(31)15-20(16-26-30)35(34)19-10-4-3-5-11-19/h3-5,10-13,15-16,18,21,33H,6-9,14,17H2,1-2H3,(H,27,28,32).
What are the key properties of 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide?
2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide has a molecular weight of 497.62 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfinyl)-6-oxopyridazin-1-yl]-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 68991679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).