6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one

C25H25N3O4 — CID 3242993

IUPAC6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O
InChIInChI=1S/C25H25N3O4/c1-2-17-12-20-24(30)22(18-13-26-28(14-18)19-6-4-3-5-7-19)16-32-25(20)21(23(17)29)15-27-8-10-31-11-9-27/h3-7,12-14,16,29H,2,8-11,15H2,1H3
InChIKeyAKJZEMOOIFNPJR-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.75
Rot. Bonds5

About 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one

6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one (PubChem CID 3242993) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one
PubChem CID3242993
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O
InChIInChI=1S/C25H25N3O4/c1-2-17-12-20-24(30)22(18-13-26-28(14-18)19-6-4-3-5-7-19)16-32-25(20)21(23(17)29)15-27-8-10-31-11-9-27/h3-7,12-14,16,29H,2,8-11,15H2,1H3
InChIKeyAKJZEMOOIFNPJR-UHFFFAOYSA-N
XLogP3.75
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one?
The IUPAC name of 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one (CID 3242993) is 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one?
The canonical SMILES for 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one is CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O.
What is the InChIKey of 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one?
The InChIKey is AKJZEMOOIFNPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-2-17-12-20-24(30)22(18-13-26-28(14-18)19-6-4-3-5-7-19)16-32-25(20)21(23(17)29)15-27-8-10-31-11-9-27/h3-7,12-14,16,29H,2,8-11,15H2,1H3.
What are the key properties of 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one?
6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one has a molecular weight of 431.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenylpyrazol-4-yl)chromen-4-one is sourced from PubChem (CID 3242993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).