7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H13BFN3O5S — CID 144990830

IUPAC7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCn1ncc(CN=O)c1SC1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C14H13BFN3O5S/c1-19-13(8(5-17-19)6-18-23)25-10-4-7-2-3-9(16)11(14(20)21)12(7)24-15(10)22/h2-3,5,10,22H,4,6H2,1H3,(H,20,21)
InChIKeyMLXIQYNILNZQDG-UHFFFAOYSA-N
MW365.15 g/mol
LogP1.64
Rot. Bonds5

About 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144990830) has the molecular formula C14H13BFN3O5S and a molecular weight of 365.15 g/mol. Its IUPAC name is 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144990830
Molecular FormulaC14H13BFN3O5S
Molecular Weight365.15 g/mol
Exact Mass365.07
IUPAC Name7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCn1ncc(CN=O)c1SC1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C14H13BFN3O5S/c1-19-13(8(5-17-19)6-18-23)25-10-4-7-2-3-9(16)11(14(20)21)12(7)24-15(10)22/h2-3,5,10,22H,4,6H2,1H3,(H,20,21)
InChIKeyMLXIQYNILNZQDG-UHFFFAOYSA-N
XLogP1.64
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144990830) is 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cn1ncc(CN=O)c1SC1Cc2ccc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MLXIQYNILNZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BFN3O5S/c1-19-13(8(5-17-19)6-18-23)25-10-4-7-2-3-9(16)11(14(20)21)12(7)24-15(10)22/h2-3,5,10,22H,4,6H2,1H3,(H,20,21).
What are the key properties of 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 365.15 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144990830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).