N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide

C19H25BrN4O3 — CID 78888874

IUPACN'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide
SMILESCC(C)c1cc(C(=O)NNC(=O)COc2ccc(Br)cc2)nn1C(C)(C)C
InChIInChI=1S/C19H25BrN4O3/c1-12(2)16-10-15(23-24(16)19(3,4)5)18(26)22-21-17(25)11-27-14-8-6-13(20)7-9-14/h6-10,12H,11H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyQIENRFJEEHLILO-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.36
Rot. Bonds5

About N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide

N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide (PubChem CID 78888874) has the molecular formula C19H25BrN4O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide
PubChem CID78888874
Molecular FormulaC19H25BrN4O3
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC NameN'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide
SMILESCC(C)c1cc(C(=O)NNC(=O)COc2ccc(Br)cc2)nn1C(C)(C)C
InChIInChI=1S/C19H25BrN4O3/c1-12(2)16-10-15(23-24(16)19(3,4)5)18(26)22-21-17(25)11-27-14-8-6-13(20)7-9-14/h6-10,12H,11H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyQIENRFJEEHLILO-UHFFFAOYSA-N
XLogP3.36
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide?
The IUPAC name of N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide (CID 78888874) is N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide?
The canonical SMILES for N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide is CC(C)c1cc(C(=O)NNC(=O)COc2ccc(Br)cc2)nn1C(C)(C)C.
What is the InChIKey of N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide?
The InChIKey is QIENRFJEEHLILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O3/c1-12(2)16-10-15(23-24(16)19(3,4)5)18(26)22-21-17(25)11-27-14-8-6-13(20)7-9-14/h6-10,12H,11H2,1-5H3,(H,21,25)(H,22,26).
What are the key properties of N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide?
N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide has a molecular weight of 437.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromophenoxy)acetyl]-1-tert-butyl-5-propan-2-ylpyrazole-3-carbohydrazide is sourced from PubChem (CID 78888874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).