1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

C20H19BF3N5O5 — CID 164542760

About 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide

1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (PubChem CID 164542760) has the molecular formula C20H19BF3N5O5 and a molecular weight of 477.21 g/mol. Its IUPAC name is 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
• PubChem CID: 164542760
• Molecular Formula: C20H19BF3N5O5
• Molecular Weight: 477.21 g/mol
• Exact Mass: 477.14
• IUPAC Name: 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
• SMILES: N#C[C@H]1CCOCC1Cn1cc(C(N)=O)c(Nc2cc3c(c(OC(F)(F)F)c2)OB(O)C=C3)n1
• InChI: InChI=1S/C20H19BF3N5O5/c22-20(23,24)33-16-6-14(5-11-1-3-21(31)34-17(11)16)27-19-15(18(26)30)9-29(28-19)8-13-10-32-4-2-12(13)7-25/h1,3,5-6,9,12-13,31H,2,4,8,10H2,(H2,26,30)(H,27,28)/t12-,13?/m1/s1
• InChIKey: PSELXGUWVMWSGJ-PZORYLMUSA-N
• XLogP: 2.23
• TPSA: 144.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.21
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?

The IUPAC name of 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide (CID 164542760) is 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is N#C[C@H]1CCOCC1Cn1cc(C(N)=O)c(Nc2cc3c(c(OC(F)(F)F)c2)OB(O)C=C3)n1.

What is the InChIKey of 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?

The InChIKey is PSELXGUWVMWSGJ-PZORYLMUSA-N. The full InChI is InChI=1S/C20H19BF3N5O5/c22-20(23,24)33-16-6-14(5-11-1-3-21(31)34-17(11)16)27-19-15(18(26)30)9-29(28-19)8-13-10-32-4-2-12(13)7-25/h1,3,5-6,9,12-13,31H,2,4,8,10H2,(H2,26,30)(H,27,28)/t12-,13?/m1/s1.

What are the key properties of 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide?

1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide has a molecular weight of 477.21 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4S)-4-cyanooxan-3-yl]methyl]-3-[[2-hydroxy-8-(trifluoromethoxy)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164542760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).