1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride

C17H11ClN2O2 — CID 154697574

IUPAC1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cn[nH]c1
InChIInChI=1S/C17H10N2O2.ClH/c20-16-12-4-1-2-5-13(12)17(21)15-11(6-3-7-14(15)16)10-8-18-19-9-10;/h1-9H,(H,18,19);1H
InChIKeyATYAHWJVAASYJN-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.27
Rot. Bonds1

About 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride

1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride (PubChem CID 154697574) has the molecular formula C17H11ClN2O2 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride
PubChem CID154697574
Molecular FormulaC17H11ClN2O2
Molecular Weight310.74 g/mol
Exact Mass310.05
IUPAC Name1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cn[nH]c1
InChIInChI=1S/C17H10N2O2.ClH/c20-16-12-4-1-2-5-13(12)17(21)15-11(6-3-7-14(15)16)10-8-18-19-9-10;/h1-9H,(H,18,19);1H
InChIKeyATYAHWJVAASYJN-UHFFFAOYSA-N
XLogP3.27
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride?
The IUPAC name of 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride (CID 154697574) is 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride?
The canonical SMILES for 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)c2c1cccc2-c1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride?
The InChIKey is ATYAHWJVAASYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O2.ClH/c20-16-12-4-1-2-5-13(12)17(21)15-11(6-3-7-14(15)16)10-8-18-19-9-10;/h1-9H,(H,18,19);1H.
What are the key properties of 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride?
1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride has a molecular weight of 310.74 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)anthracene-9,10-dione;hydrochloride is sourced from PubChem (CID 154697574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).