3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile

C13H20BN5O2 — CID 170805963

About 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile (PubChem CID 170805963) has the molecular formula C13H20BN5O2 and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile
• PubChem CID: 170805963
• Molecular Formula: C13H20BN5O2
• Molecular Weight: 289.15 g/mol
• Exact Mass: 289.17
• IUPAC Name: 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile
• SMILES: CC1(C)OB(C(=Cc2[nH]nc(N)c2C#N)CN)OC1(C)C
• InChI: InChI=1S/C13H20BN5O2/c1-12(2)13(3,4)21-14(20-12)8(6-15)5-10-9(7-16)11(17)19-18-10/h5H,6,15H2,1-4H3,(H3,17,18,19)
• InChIKey: FGYANJJUJATZOG-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 122.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.15
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile?

The IUPAC name of 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile (CID 170805963) is 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile?

The canonical SMILES for 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile is CC1(C)OB(C(=Cc2[nH]nc(N)c2C#N)CN)OC1(C)C.

What is the InChIKey of 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile?

The InChIKey is FGYANJJUJATZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BN5O2/c1-12(2)13(3,4)21-14(20-12)8(6-15)5-10-9(7-16)11(17)19-18-10/h5H,6,15H2,1-4H3,(H3,17,18,19).

What are the key properties of 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile?

3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 289.15 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 170805963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).