2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C23H19F3N4O5 — CID 136962204

IUPAC2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O3.C2HF3O2/c1-27-18-3-2-4-19-16(18)8-13(11-28-19)20-24-17-6-5-12(14-9-22-23-10-14)7-15(17)21(26)25-20;3-2(4,5)1(6)7/h2-7,9-10,13H,8,11H2,1H3,(H,22,23)(H,24,25,26);(H,6,7)
InChIKeyJCYURVWRDUUUMP-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.67
Rot. Bonds3

About 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136962204) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136962204
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2c1CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O3.C2HF3O2/c1-27-18-3-2-4-19-16(18)8-13(11-28-19)20-24-17-6-5-12(14-9-22-23-10-14)7-15(17)21(26)25-20;3-2(4,5)1(6)7/h2-7,9-10,13H,8,11H2,1H3,(H,22,23)(H,24,25,26);(H,6,7)
InChIKeyJCYURVWRDUUUMP-UHFFFAOYSA-N
XLogP3.67
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136962197
6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117075618
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894313
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076871
N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075723
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962194
6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
CID 117075508
N-[2-(3-acetamidophenoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077148
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164303
6-N,6-N-dimethyl-3-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 117075463
N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074761

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136962204) is 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is COc1cccc2c1CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JCYURVWRDUUUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3.C2HF3O2/c1-27-18-3-2-4-19-16(18)8-13(11-28-19)20-24-17-6-5-12(14-9-22-23-10-14)7-15(17)21(26)25-20;3-2(4,5)1(6)7/h2-7,9-10,13H,8,11H2,1H3,(H,22,23)(H,24,25,26);(H,6,7).
What are the key properties of 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 488.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136962204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).