8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride

C18H15ClN2O4 — CID 154728757

IUPAC8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride
SMILESCl.O=c1oc2cc(OCCn3cccn3)ccc2c2ccc(O)cc12
InChIInChI=1S/C18H14N2O4.ClH/c21-12-2-4-14-15-5-3-13(23-9-8-20-7-1-6-19-20)11-17(15)24-18(22)16(14)10-12;/h1-7,10-11,21H,8-9H2;1H
InChIKeyDGELGHCUCGNJTI-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.35
Rot. Bonds4

About 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride

8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride (PubChem CID 154728757) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride.

Molecular Properties

Compound Name8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride
PubChem CID154728757
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride
SMILESCl.O=c1oc2cc(OCCn3cccn3)ccc2c2ccc(O)cc12
InChIInChI=1S/C18H14N2O4.ClH/c21-12-2-4-14-15-5-3-13(23-9-8-20-7-1-6-19-20)11-17(15)24-18(22)16(14)10-12;/h1-7,10-11,21H,8-9H2;1H
InChIKeyDGELGHCUCGNJTI-UHFFFAOYSA-N
XLogP3.35
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride?
The IUPAC name of 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride (CID 154728757) is 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride.
What is the SMILES notation for 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride?
The canonical SMILES for 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride is Cl.O=c1oc2cc(OCCn3cccn3)ccc2c2ccc(O)cc12.
What is the InChIKey of 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride?
The InChIKey is DGELGHCUCGNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4.ClH/c21-12-2-4-14-15-5-3-13(23-9-8-20-7-1-6-19-20)11-17(15)24-18(22)16(14)10-12;/h1-7,10-11,21H,8-9H2;1H.
What are the key properties of 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride?
8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride has a molecular weight of 358.78 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride is sourced from PubChem (CID 154728757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).