N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide

C13H13BrN4O2 — CID 87023377

IUPACN'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2ccccc2Br)n(C)n1
InChIInChI=1S/C13H13BrN4O2/c1-8-7-11(18(2)17-8)13(20)16-15-12(19)9-5-3-4-6-10(9)14/h3-7H,1-2H3,(H,15,19)(H,16,20)
InChIKeyNUNFQOFQJLWHBG-UHFFFAOYSA-N
MW337.18 g/mol
LogP1.57
Rot. Bonds2

About N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide

N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide (PubChem CID 87023377) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide
PubChem CID87023377
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2ccccc2Br)n(C)n1
InChIInChI=1S/C13H13BrN4O2/c1-8-7-11(18(2)17-8)13(20)16-15-12(19)9-5-3-4-6-10(9)14/h3-7H,1-2H3,(H,15,19)(H,16,20)
InChIKeyNUNFQOFQJLWHBG-UHFFFAOYSA-N
XLogP1.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide?
The IUPAC name of N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide (CID 87023377) is N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2ccccc2Br)n(C)n1.
What is the InChIKey of N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide?
The InChIKey is NUNFQOFQJLWHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-7-11(18(2)17-8)13(20)16-15-12(19)9-5-3-4-6-10(9)14/h3-7H,1-2H3,(H,15,19)(H,16,20).
What are the key properties of N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide?
N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide has a molecular weight of 337.18 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromobenzoyl)-2,5-dimethylpyrazole-3-carbohydrazide is sourced from PubChem (CID 87023377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).