4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide

C19H24BrN3O3 — CID 31421381

IUPAC4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)13-6-8-15(9-7-13)26-10-4-5-17(24)22-23-18(25)16-11-14(20)12-21-16/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySZYGOERBASKZGQ-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.69
Rot. Bonds6

About 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 31421381) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID31421381
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Name4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)13-6-8-15(9-7-13)26-10-4-5-17(24)22-23-18(25)16-11-14(20)12-21-16/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeySZYGOERBASKZGQ-UHFFFAOYSA-N
XLogP3.69
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[4-(3-bromophenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 31598036
4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256254
4-bromo-N'-[3-(4-tert-butylphenoxy)propanoyl]benzohydrazide
CID 18272580
tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
CID 9256746
4-bromo-N'-[2-(4-cyanophenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256144
N'-[4-(4-tert-butylphenoxy)butanoyl]thiophene-2-carbohydrazide
CID 9479298
1-N',6-N'-bis[2-(4-tert-butylphenoxy)acetyl]hexanedihydrazide
CID 3322788
4-bromo-N'-(4-phenylmethoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9256346
N'-[3-(4-tert-butylphenoxy)propanoyl]benzohydrazide
CID 9168927
4-bromo-N'-(3-cyclopentylpropanoyl)-1H-pyrrole-2-carbohydrazide
CID 40716111
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide (CID 31421381) is 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide is CC(C)(C)c1ccc(OCCCC(=O)NNC(=O)c2cc(Br)c[nH]2)cc1.
What is the InChIKey of 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is SZYGOERBASKZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)13-6-8-15(9-7-13)26-10-4-5-17(24)22-23-18(25)16-11-14(20)12-21-16/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 422.32 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[4-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 31421381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).