2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

C16H13N3O3S — CID 159259333

IUPAC2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NN=C(c2cc3cccc4c3n(c2=O)CC4)C1
InChIInChI=1S/C16H13N3O3S/c20-14(21)8-23-13-7-12(17-18-13)11-6-10-3-1-2-9-4-5-19(15(9)10)16(11)22/h1-3,6H,4-5,7-8H2,(H,20,21)
InChIKeyKWHOTOHQQBUTRI-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.88
Rot. Bonds3

About 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (PubChem CID 159259333) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
PubChem CID159259333
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NN=C(c2cc3cccc4c3n(c2=O)CC4)C1
InChIInChI=1S/C16H13N3O3S/c20-14(21)8-23-13-7-12(17-18-13)11-6-10-3-1-2-9-4-5-19(15(9)10)16(11)22/h1-3,6H,4-5,7-8H2,(H,20,21)
InChIKeyKWHOTOHQQBUTRI-UHFFFAOYSA-N
XLogP1.88
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (CID 159259333) is 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is O=C(O)CSC1=NN=C(c2cc3cccc4c3n(c2=O)CC4)C1.
What is the InChIKey of 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KWHOTOHQQBUTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-14(21)8-23-13-7-12(17-18-13)11-6-10-3-1-2-9-4-5-19(15(9)10)16(11)22/h1-3,6H,4-5,7-8H2,(H,20,21).
What are the key properties of 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid has a molecular weight of 327.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 159259333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).