2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one

C26H21FN2O5 — CID 42605144

IUPAC2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one
SMILESCOC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O5/c1-32-25(31)24(30)20-10-6-7-11-22(20)34-26(25,33-2)21-16-29(19-8-4-3-5-9-19)28-23(21)17-12-14-18(27)15-13-17/h3-16,31H,1-2H3
InChIKeyUHCVHJHATKRASV-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one (PubChem CID 42605144) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one
PubChem CID42605144
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one
SMILESCOC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O5/c1-32-25(31)24(30)20-10-6-7-11-22(20)34-26(25,33-2)21-16-29(19-8-4-3-5-9-19)28-23(21)17-12-14-18(27)15-13-17/h3-16,31H,1-2H3
InChIKeyUHCVHJHATKRASV-UHFFFAOYSA-N
XLogP4.09
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N',N'-dimethyl-1-phenylpyrazole-4-carbohydrazide
CID 9163796
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171
3-(4-fluorophenyl)-1-phenylpyrazol-4-amine
CID 2104091
N-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 8744666
(E)-3-(dimethylamino)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 15870546
ethyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 118727560
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
4-fluoro-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 122398732
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one (CID 42605144) is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one is COC1(O)C(=O)c2ccccc2OC1(OC)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one?
The InChIKey is UHCVHJHATKRASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-32-25(31)24(30)20-10-6-7-11-22(20)34-26(25,33-2)21-16-29(19-8-4-3-5-9-19)28-23(21)17-12-14-18(27)15-13-17/h3-16,31H,1-2H3.
What are the key properties of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one?
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one has a molecular weight of 460.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-hydroxy-2,3-dimethoxychromen-4-one is sourced from PubChem (CID 42605144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).