7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

C23H19BrN4O4 — CID 44513982

IUPAC7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4O4/c1-13-10-22(30)32-20-11-18(8-9-19(13)20)31-12-21(29)28-15(3)23(14(2)27-28)26-25-17-6-4-16(24)5-7-17/h4-11H,12H2,1-3H3/b26-25+
InChIKeyFFHBEJJDJINNEY-OCEACIFDSA-N
MW495.33 g/mol
LogP5.81
Rot. Bonds5

About 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 44513982) has the molecular formula C23H19BrN4O4 and a molecular weight of 495.33 g/mol. Its IUPAC name is 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID44513982
Molecular FormulaC23H19BrN4O4
Molecular Weight495.33 g/mol
Exact Mass494.06
IUPAC Name7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4O4/c1-13-10-22(30)32-20-11-18(8-9-19(13)20)31-12-21(29)28-15(3)23(14(2)27-28)26-25-17-6-4-16(24)5-7-17/h4-11H,12H2,1-3H3/b26-25+
InChIKeyFFHBEJJDJINNEY-OCEACIFDSA-N
XLogP5.81
TPSA99.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 44513982) is 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1/N=N/c1ccc(Br)cc1.
What is the InChIKey of 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is FFHBEJJDJINNEY-OCEACIFDSA-N. The full InChI is InChI=1S/C23H19BrN4O4/c1-13-10-22(30)32-20-11-18(8-9-19(13)20)31-12-21(29)28-15(3)23(14(2)27-28)26-25-17-6-4-16(24)5-7-17/h4-11H,12H2,1-3H3/b26-25+.
What are the key properties of 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 495.33 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(4-bromophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 44513982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).