N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide

C12H11BrN4O2 — CID 685390

IUPACN'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide
SMILESCn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1
InChIInChI=1S/C12H11BrN4O2/c1-17-7-9(13)10(16-17)12(19)15-14-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,18)(H,15,19)
InChIKeyKLMDTDQQOYJGML-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.26
Rot. Bonds2

About N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide

N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide (PubChem CID 685390) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide
PubChem CID685390
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC NameN'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide
SMILESCn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1
InChIInChI=1S/C12H11BrN4O2/c1-17-7-9(13)10(16-17)12(19)15-14-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,18)(H,15,19)
InChIKeyKLMDTDQQOYJGML-UHFFFAOYSA-N
XLogP1.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.26
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'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide?
The IUPAC name of N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide (CID 685390) is N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide is Cn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1.
What is the InChIKey of N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide?
The InChIKey is KLMDTDQQOYJGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-17-7-9(13)10(16-17)12(19)15-14-11(18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,18)(H,15,19).
What are the key properties of N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide?
N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide has a molecular weight of 323.15 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-4-bromo-1-methylpyrazole-3-carbohydrazide is sourced from PubChem (CID 685390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).