(4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

C24H20N2O5 — CID 16571314

IUPAC(4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H20N2O5/c27-23(30-14-16-5-7-17(8-6-16)26-12-2-11-25-26)15-29-18-9-10-20-19-3-1-4-21(19)24(28)31-22(20)13-18/h2,5-13H,1,3-4,14-15H2
InChIKeyCRNUBQFSFNCZDG-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.59
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

(4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 16571314) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
PubChem CID16571314
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H20N2O5/c27-23(30-14-16-5-7-17(8-6-16)26-12-2-11-25-26)15-29-18-9-10-20-19-3-1-4-21(19)24(28)31-22(20)13-18/h2,5-13H,1,3-4,14-15H2
InChIKeyCRNUBQFSFNCZDG-UHFFFAOYSA-N
XLogP3.59
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
(4-pyrazol-1-ylphenyl)methyl 2-(4-acetylphenoxy)acetate
CID 16571292
(2-naphthalen-2-yl-2-oxoethyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 2649504
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983179
3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2206668
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983175
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983177
(2-methoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 8778428
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 16571314) is (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
The InChIKey is CRNUBQFSFNCZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c27-23(30-14-16-5-7-17(8-6-16)26-12-2-11-25-26)15-29-18-9-10-20-19-3-1-4-21(19)24(28)31-22(20)13-18/h2,5-13H,1,3-4,14-15H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?
(4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate has a molecular weight of 416.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 16571314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).