6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one

C21H18N2O5 — CID 135649254

IUPAC6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2c(O)c1C1=NNC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H18N2O5/c1-10-5-17-20(11(2)6-18(24)28-17)21(25)19(10)14-8-13(22-23-14)12-3-4-15-16(7-12)27-9-26-15/h3-7,13,22,25H,8-9H2,1-2H3
InChIKeyXKNUSXPXDSTJSA-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.28
Rot. Bonds2

About 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one

6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one (PubChem CID 135649254) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one
PubChem CID135649254
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(C)c2c(O)c1C1=NNC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H18N2O5/c1-10-5-17-20(11(2)6-18(24)28-17)21(25)19(10)14-8-13(22-23-14)12-3-4-15-16(7-12)27-9-26-15/h3-7,13,22,25H,8-9H2,1-2H3
InChIKeyXKNUSXPXDSTJSA-UHFFFAOYSA-N
XLogP3.28
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
The IUPAC name of 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one (CID 135649254) is 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one.
What is the SMILES notation for 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
The canonical SMILES for 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(C)c2c(O)c1C1=NNC(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
The InChIKey is XKNUSXPXDSTJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-10-5-17-20(11(2)6-18(24)28-17)21(25)19(10)14-8-13(22-23-14)12-3-4-15-16(7-12)27-9-26-15/h3-7,13,22,25H,8-9H2,1-2H3.
What are the key properties of 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one?
6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one has a molecular weight of 378.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-4,7-dimethylchromen-2-one is sourced from PubChem (CID 135649254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).