2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one

C22H23N5O3S — CID 146546255

About 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 146546255) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one
• PubChem CID: 146546255
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one
• SMILES: Cc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)n[nH]1
• InChI: InChI=1S/C22H23N5O3S/c1-12-6-18(26-24-12)19-8-16(10-23-25-19)15-7-17-11-27(13(2)14-4-5-14)22(28)21(17)20(9-15)31(3,29)30/h6-10,13-14H,4-5,11H2,1-3H3,(H,24,26)/t13-/m0/s1
• InChIKey: FDQWDYKZBRNJOG-ZDUSSCGKSA-N
• XLogP: 3.00
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one (CID 146546255) is 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one is Cc1cc(-c2cc(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnn2)n[nH]1.

What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

The InChIKey is FDQWDYKZBRNJOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-6-18(26-24-12)19-8-16(10-23-25-19)15-7-17-11-27(13(2)14-4-5-14)22(28)21(17)20(9-15)31(3,29)30/h6-10,13-14H,4-5,11H2,1-3H3,(H,24,26)/t13-/m0/s1.

What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one?

2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 437.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclopropylethyl]-5-[6-(5-methyl-1H-pyrazol-3-yl)pyridazin-4-yl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 146546255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).