N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide

C15H17BrN4O3 — CID 2214552

IUPACN'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)n[nH]1
InChIInChI=1S/C15H17BrN4O3/c1-8-4-11(16)5-9(2)14(8)23-7-13(21)19-20-15(22)12-6-10(3)17-18-12/h4-6H,7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)
InChIKeyNNFXISNRRRIYMJ-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.94
Rot. Bonds4

About N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide

N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide (PubChem CID 2214552) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide
PubChem CID2214552
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC NameN'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)n[nH]1
InChIInChI=1S/C15H17BrN4O3/c1-8-4-11(16)5-9(2)14(8)23-7-13(21)19-20-15(22)12-6-10(3)17-18-12/h4-6H,7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)
InChIKeyNNFXISNRRRIYMJ-UHFFFAOYSA-N
XLogP1.94
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.94
H-Bond Donors ≤ 53
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-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide?
The IUPAC name of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide (CID 2214552) is N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)n[nH]1.
What is the InChIKey of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide?
The InChIKey is NNFXISNRRRIYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-8-4-11(16)5-9(2)14(8)23-7-13(21)19-20-15(22)12-6-10(3)17-18-12/h4-6H,7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22).
What are the key properties of N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide?
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide has a molecular weight of 381.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide is sourced from PubChem (CID 2214552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).