4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H21BrN2O4 — CID 54692220

IUPAC4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21BrN2O4/c1-16-22(26(32)30(29(16)2)19-8-4-3-5-9-19)23(17-12-14-18(28)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,31H,1-2H3
InChIKeyXWKVOCHVTCOYDR-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.24
Rot. Bonds4

About 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54692220) has the molecular formula C27H21BrN2O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54692220
Molecular FormulaC27H21BrN2O4
Molecular Weight517.38 g/mol
Exact Mass516.07
IUPAC Name4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21BrN2O4/c1-16-22(26(32)30(29(16)2)19-8-4-3-5-9-19)23(17-12-14-18(28)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,31H,1-2H3
InChIKeyXWKVOCHVTCOYDR-UHFFFAOYSA-N
XLogP5.24
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54692220) is 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccc(Br)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XWKVOCHVTCOYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O4/c1-16-22(26(32)30(29(16)2)19-8-4-3-5-9-19)23(17-12-14-18(28)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,31H,1-2H3.
What are the key properties of 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 517.38 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54692220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).