11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid

C21H25N5O4S — CID 155021201

About 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid

11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid (PubChem CID 155021201) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid.

Molecular Properties

• Compound Name: 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid
• PubChem CID: 155021201
• Molecular Formula: C21H25N5O4S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.16
• IUPAC Name: 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1CCCOCCCS3
• InChI: InChI=1S/C21H25N5O4S/c1-3-26-16(10-13(2)24-26)19(27)23-21-22-15-11-14(20(28)29)12-17-18(15)25(21)6-4-7-30-8-5-9-31-17/h10-12H,3-9H2,1-2H3,(H,28,29)(H,22,23,27)
• InChIKey: QJVNUXSEIXNHNP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 111.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid?

The IUPAC name of 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid (CID 155021201) is 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid.

What is the SMILES notation for 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid?

The canonical SMILES for 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1CCCOCCCS3.

What is the InChIKey of 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid?

The InChIKey is QJVNUXSEIXNHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-26-16(10-13(2)24-26)19(27)23-21-22-15-11-14(20(28)29)12-17-18(15)25(21)6-4-7-30-8-5-9-31-17/h10-12H,3-9H2,1-2H3,(H,28,29)(H,22,23,27).

What are the key properties of 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid?

11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid is sourced from PubChem (CID 155021201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).