[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate

C22H18N2O4 — CID 980254

IUPAC[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1C
InChIInChI=1S/C22H18N2O4/c1-13-19(28-15(3)25)10-9-18-21(26)20(14(2)27-22(13)18)16-11-23-24(12-16)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyOYUSSVOARKWFPL-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.19
Rot. Bonds3

About [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate

[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate (PubChem CID 980254) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
PubChem CID980254
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1C
InChIInChI=1S/C22H18N2O4/c1-13-19(28-15(3)25)10-9-18-21(26)20(14(2)27-22(13)18)16-11-23-24(12-16)17-7-5-4-6-8-17/h4-12H,1-3H3
InChIKeyOYUSSVOARKWFPL-UHFFFAOYSA-N
XLogP4.19
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
CID 1330568
7-methoxy-2-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 786636
7-ethoxy-2-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 4270221
[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
CID 2318651
6-ethyl-2-methyl-7-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 2389211
7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one
CID 164603711
(4-bromophenyl)-[3-(1-phenylpyrazol-4-yl)-1-benzofuran-2-yl]methanone
CID 44724814
[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
CID 885289
3-methoxy-2-methyl-6-[3-methyl-4-(1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]phenol
CID 2088964
7,8-dihydroxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one;ethane
CID 164603707
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 3248181

Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
The IUPAC name of [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate (CID 980254) is [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate.
What is the SMILES notation for [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
The canonical SMILES for [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c1C.
What is the InChIKey of [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
The InChIKey is OYUSSVOARKWFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-13-19(28-15(3)25)10-9-18-21(26)20(14(2)27-22(13)18)16-11-23-24(12-16)17-7-5-4-6-8-17/h4-12H,1-3H3.
What are the key properties of [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate?
[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate has a molecular weight of 374.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate is sourced from PubChem (CID 980254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).