4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide

C6H6BrClN4O2 — CID 12921227

IUPAC4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCl)NNC(=O)c1[nH]ncc1Br
InChIInChI=1S/C6H6BrClN4O2/c7-3-2-9-11-5(3)6(14)12-10-4(13)1-8/h2H,1H2,(H,9,11)(H,10,13)(H,12,14)
InChIKeyLHEKOKGWOAUQAK-UHFFFAOYSA-N
MW281.50 g/mol
LogP0.17
Rot. Bonds2

About 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide

4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide (PubChem CID 12921227) has the molecular formula C6H6BrClN4O2 and a molecular weight of 281.50 g/mol. Its IUPAC name is 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide
PubChem CID12921227
Molecular FormulaC6H6BrClN4O2
Molecular Weight281.50 g/mol
Exact Mass279.94
IUPAC Name4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCl)NNC(=O)c1[nH]ncc1Br
InChIInChI=1S/C6H6BrClN4O2/c7-3-2-9-11-5(3)6(14)12-10-4(13)1-8/h2H,1H2,(H,9,11)(H,10,13)(H,12,14)
InChIKeyLHEKOKGWOAUQAK-UHFFFAOYSA-N
XLogP0.17
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.50
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide?
The IUPAC name of 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide (CID 12921227) is 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide is O=C(CCl)NNC(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide?
The InChIKey is LHEKOKGWOAUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN4O2/c7-3-2-9-11-5(3)6(14)12-10-4(13)1-8/h2H,1H2,(H,9,11)(H,10,13)(H,12,14).
What are the key properties of 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide?
4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide has a molecular weight of 281.50 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(2-chloroacetyl)-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 12921227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).