4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C17H21N9O4S — CID 136506962

About 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 136506962) has the molecular formula C17H21N9O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

• Compound Name: 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• PubChem CID: 136506962
• Molecular Formula: C17H21N9O4S
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.14
• IUPAC Name: 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
• SMILES: CS(=O)(=O)N1CCN(c2n/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1
• InChI: InChI=1S/C17H21N9O4S/c1-31(29,30)25-6-4-24(5-7-25)15-21-13-10(8-12-14(27)22-17(28)20-12)9-18-26(13)16(23-15)19-11-2-3-11/h8-9,11,27H,2-7H2,1H3,(H2,20,22,28)/b10-8+,19-16+
• InChIKey: BTHGZSQFYLQYJM-RKJCRGJCSA-N
• XLogP: -2.46
• TPSA: 164.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The IUPAC name of 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 136506962) is 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

What is the SMILES notation for 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The canonical SMILES for 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is CS(=O)(=O)N1CCN(c2n/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1.

What is the InChIKey of 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

The InChIKey is BTHGZSQFYLQYJM-RKJCRGJCSA-N. The full InChI is InChI=1S/C17H21N9O4S/c1-31(29,30)25-6-4-24(5-7-25)15-21-13-10(8-12-14(27)22-17(28)20-12)9-18-26(13)16(23-15)19-11-2-3-11/h8-9,11,27H,2-7H2,1H3,(H2,20,22,28)/b10-8+,19-16+.

What are the key properties of 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?

4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 447.48 g/mol, XLogP of -2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-cyclopropylimino-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 136506962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).