5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile

C24H17BrN4O4 — CID 3404542

IUPAC5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H17BrN4O4/c1-14-21(24(33)29(27(14)2)18-6-4-3-5-7-18)28-13-16(10-15(12-26)23(28)32)22(31)19-11-17(25)8-9-20(19)30/h3-11,13,30H,1-2H3
InChIKeyDUFWHRDRGNYOTB-UHFFFAOYSA-N
MW505.33 g/mol
LogP3.21
Rot. Bonds4

About 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile

5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 3404542) has the molecular formula C24H17BrN4O4 and a molecular weight of 505.33 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile
PubChem CID3404542
Molecular FormulaC24H17BrN4O4
Molecular Weight505.33 g/mol
Exact Mass504.04
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H17BrN4O4/c1-14-21(24(33)29(27(14)2)18-6-4-3-5-7-18)28-13-16(10-15(12-26)23(28)32)22(31)19-11-17(25)8-9-20(19)30/h3-11,13,30H,1-2H3
InChIKeyDUFWHRDRGNYOTB-UHFFFAOYSA-N
XLogP3.21
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile (CID 3404542) is 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile is Cc1c(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is DUFWHRDRGNYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O4/c1-14-21(24(33)29(27(14)2)18-6-4-3-5-7-18)28-13-16(10-15(12-26)23(28)32)22(31)19-11-17(25)8-9-20(19)30/h3-11,13,30H,1-2H3.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile?
5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 505.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3404542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).