N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide

C24H23BrN8O3 — CID 166324592

IUPACN-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide
SMILESCc1nn(-c2ccc(Br)cc2)c(NC(=O)C(=O)NC(C)C(=O)Nc2ccc(-n3cncn3)cc2)c1C
InChIInChI=1S/C24H23BrN8O3/c1-14-15(2)31-33(20-8-4-17(25)5-9-20)21(14)30-24(36)23(35)28-16(3)22(34)29-18-6-10-19(11-7-18)32-13-26-12-27-32/h4-13,16H,1-3H3,(H,28,35)(H,29,34)(H,30,36)
InChIKeyZCJACEIPUUCLCF-UHFFFAOYSA-N
MW551.41 g/mol
LogP2.91
Rot. Bonds6

About N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide

N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide (PubChem CID 166324592) has the molecular formula C24H23BrN8O3 and a molecular weight of 551.41 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide
PubChem CID166324592
Molecular FormulaC24H23BrN8O3
Molecular Weight551.41 g/mol
Exact Mass550.11
IUPAC NameN-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide
SMILESCc1nn(-c2ccc(Br)cc2)c(NC(=O)C(=O)NC(C)C(=O)Nc2ccc(-n3cncn3)cc2)c1C
InChIInChI=1S/C24H23BrN8O3/c1-14-15(2)31-33(20-8-4-17(25)5-9-20)21(14)30-24(36)23(35)28-16(3)22(34)29-18-6-10-19(11-7-18)32-13-26-12-27-32/h4-13,16H,1-3H3,(H,28,35)(H,29,34)(H,30,36)
InChIKeyZCJACEIPUUCLCF-UHFFFAOYSA-N
XLogP2.91
TPSA135.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide?
The IUPAC name of N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide (CID 166324592) is N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide?
The canonical SMILES for N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide is Cc1nn(-c2ccc(Br)cc2)c(NC(=O)C(=O)NC(C)C(=O)Nc2ccc(-n3cncn3)cc2)c1C.
What is the InChIKey of N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide?
The InChIKey is ZCJACEIPUUCLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN8O3/c1-14-15(2)31-33(20-8-4-17(25)5-9-20)21(14)30-24(36)23(35)28-16(3)22(34)29-18-6-10-19(11-7-18)32-13-26-12-27-32/h4-13,16H,1-3H3,(H,28,35)(H,29,34)(H,30,36).
What are the key properties of N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide?
N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide has a molecular weight of 551.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-4,5-dimethylpyrazol-3-yl]-N'-[1-oxo-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]oxamide is sourced from PubChem (CID 166324592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).