8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

C24H22F3N3O3 — CID 1324165

IUPAC8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIInChI=1S/C24H22F3N3O3/c1-4-14-10-17-21(32)19(15-11-28-30(12-15)16-8-6-5-7-9-16)23(24(25,26)27)33-22(17)18(20(14)31)13-29(2)3/h5-12,31H,4,13H2,1-3H3
InChIKeyIDOCQZWNPSZARR-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.99
Rot. Bonds5

About 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 1324165) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
PubChem CID1324165
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O
InChIInChI=1S/C24H22F3N3O3/c1-4-14-10-17-21(32)19(15-11-28-30(12-15)16-8-6-5-7-9-16)23(24(25,26)27)33-22(17)18(20(14)31)13-29(2)3/h5-12,31H,4,13H2,1-3H3
InChIKeyIDOCQZWNPSZARR-UHFFFAOYSA-N
XLogP4.99
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-Hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one
CID 5407918
1-(2,4-dihydroxy-6-methylphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 692802
3-(2-fluorophenoxy)-2-methyl-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-4-one
CID 980571
7,8-dihydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 5310850
1-(2-hydroxy-4-methoxyphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 692803
7-methoxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 786636
1-(5-ethyl-2,4-dihydroxyphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 886358
methyl 4-({4-oxo-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-3-yl}oxy)benzoate
CID 1325433
6-ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1337533
2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxy-N-(3-methylphenyl)acetamide
CID 2345722
6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 3242993
7-Hydroxy-2,5-dimethyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 5389030

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (CID 1324165) is 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN(C)C)c1O.
What is the InChIKey of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is IDOCQZWNPSZARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-4-14-10-17-21(32)19(15-11-28-30(12-15)16-8-6-5-7-9-16)23(24(25,26)27)33-22(17)18(20(14)31)13-29(2)3/h5-12,31H,4,13H2,1-3H3.
What are the key properties of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 457.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 1324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).