1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

C19H20BN5O4 — CID 164800632

About 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide

1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (PubChem CID 164800632) has the molecular formula C19H20BN5O4 and a molecular weight of 393.21 g/mol. Its IUPAC name is 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
• PubChem CID: 164800632
• Molecular Formula: C19H20BN5O4
• Molecular Weight: 393.21 g/mol
• Exact Mass: 393.16
• IUPAC Name: 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
• SMILES: N#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C2CC2B(O)O3)n1
• InChI: InChI=1S/C19H20BN5O4/c21-7-10-3-4-28-9-16(10)25-8-14(18(22)26)19(24-25)23-11-1-2-17-13(5-11)12-6-15(12)20(27)29-17/h1-2,5,8,10,12,15-16,27H,3-4,6,9H2,(H2,22,26)(H,23,24)
• InChIKey: JNKIEYOXMKANPE-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 135.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.21
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The IUPAC name of 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide (CID 164800632) is 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The canonical SMILES for 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is N#CC1CCOCC1n1cc(C(N)=O)c(Nc2ccc3c(c2)C2CC2B(O)O3)n1.

What is the InChIKey of 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

The InChIKey is JNKIEYOXMKANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BN5O4/c21-7-10-3-4-28-9-16(10)25-8-14(18(22)26)19(24-25)23-11-1-2-17-13(5-11)12-6-15(12)20(27)29-17/h1-2,5,8,10,12,15-16,27H,3-4,6,9H2,(H2,22,26)(H,23,24).

What are the key properties of 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide?

1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide has a molecular weight of 393.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanooxan-3-yl)-3-[(2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 164800632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).