3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C36H35B2BrF2N10O8 — CID 165068333

About 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 165068333) has the molecular formula C36H35B2BrF2N10O8 and a molecular weight of 875.26 g/mol. Its IUPAC name is 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
• PubChem CID: 165068333
• Molecular Formula: C36H35B2BrF2N10O8
• Molecular Weight: 875.26 g/mol
• Exact Mass: 874.20
• IUPAC Name: 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
• SMILES: N#C[C@H]1CCOCC1n1cc(C(N)=O)c(N)n1.N#C[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2cc3c(cc2F)OB(O)C=C3)n1.OB1C=Cc2cc(Br)c(F)cc2O1
• InChI: InChI=1S/C18H17BFN5O4.C10H13N5O2.C8H5BBrFO2/c20-13-6-16-10(1-3-19(27)29-16)5-14(13)23-18-12(17(22)26)8-25(24-18)15-9-28-4-2-11(15)7-21;11-3-6-1-2-17-5-8(6)15-4-7(10(13)16)9(12)14-15;10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1,3,5-6,8,11,15,27H,2,4,9H2,(H2,22,26)(H,23,24);4,6,8H,1-2,5H2,(H2,12,14)(H2,13,16);1-4,12H/t11-,15?;6-,8?;/m11./s1
• InChIKey: SIJYJGQHHFRAIC-UOLRHOMASA-N
• XLogP: 3.07
• TPSA: 284.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.26
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The IUPAC name of 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 165068333) is 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

What is the SMILES notation for 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The canonical SMILES for 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is N#C[C@H]1CCOCC1n1cc(C(N)=O)c(N)n1.N#C[C@H]1CCOCC1n1cc(C(N)=O)c(Nc2cc3c(cc2F)OB(O)C=C3)n1.OB1C=Cc2cc(Br)c(F)cc2O1.

What is the InChIKey of 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The InChIKey is SIJYJGQHHFRAIC-UOLRHOMASA-N. The full InChI is InChI=1S/C18H17BFN5O4.C10H13N5O2.C8H5BBrFO2/c20-13-6-16-10(1-3-19(27)29-16)5-14(13)23-18-12(17(22)26)8-25(24-18)15-9-28-4-2-11(15)7-21;11-3-6-1-2-17-5-8(6)15-4-7(10(13)16)9(12)14-15;10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1,3,5-6,8,11,15,27H,2,4,9H2,(H2,22,26)(H,23,24);4,6,8H,1-2,5H2,(H2,12,14)(H2,13,16);1-4,12H/t11-,15?;6-,8?;/m11./s1.

What are the key properties of 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 875.26 g/mol, XLogP of 3.07, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide;6-bromo-7-fluoro-2-hydroxy-1,2-benzoxaborinine;1-[(4S)-4-cyanooxan-3-yl]-3-[(7-fluoro-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 165068333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).