5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide

C11H10BFN4O3 — CID 164542745

IUPAC5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1Nc1cc(F)c2c(c1)COB2O
InChIInChI=1S/C11H10BFN4O3/c13-8-2-6(1-5-4-20-12(19)9(5)8)16-11-7(10(14)18)3-15-17-11/h1-3,19H,4H2,(H2,14,18)(H2,15,16,17)
InChIKeyJHJNUAJLYAKJKG-UHFFFAOYSA-N
MW276.04 g/mol
LogP-0.39
Rot. Bonds3

About 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide

5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide (PubChem CID 164542745) has the molecular formula C11H10BFN4O3 and a molecular weight of 276.04 g/mol. Its IUPAC name is 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide
PubChem CID164542745
Molecular FormulaC11H10BFN4O3
Molecular Weight276.04 g/mol
Exact Mass276.08
IUPAC Name5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1cn[nH]c1Nc1cc(F)c2c(c1)COB2O
InChIInChI=1S/C11H10BFN4O3/c13-8-2-6(1-5-4-20-12(19)9(5)8)16-11-7(10(14)18)3-15-17-11/h1-3,19H,4H2,(H2,14,18)(H2,15,16,17)
InChIKeyJHJNUAJLYAKJKG-UHFFFAOYSA-N
XLogP-0.39
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide (CID 164542745) is 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide is NC(=O)c1cn[nH]c1Nc1cc(F)c2c(c1)COB2O.
What is the InChIKey of 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide?
The InChIKey is JHJNUAJLYAKJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BFN4O3/c13-8-2-6(1-5-4-20-12(19)9(5)8)16-11-7(10(14)18)3-15-17-11/h1-3,19H,4H2,(H2,14,18)(H2,15,16,17).
What are the key properties of 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide?
5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide has a molecular weight of 276.04 g/mol, XLogP of -0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 164542745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).