4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide

C16H18BrN3O3 — CID 9256254

IUPAC4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cccc(OCCCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C16H18BrN3O3/c1-11-4-2-5-13(8-11)23-7-3-6-15(21)19-20-16(22)14-9-12(17)10-18-14/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyJZUKMVPEFRLXMH-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.71
Rot. Bonds6

About 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9256254) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9256254
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cccc(OCCCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C16H18BrN3O3/c1-11-4-2-5-13(8-11)23-7-3-6-15(21)19-20-16(22)14-9-12(17)10-18-14/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyJZUKMVPEFRLXMH-UHFFFAOYSA-N
XLogP2.71
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.71
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-(4-tert-butylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 31421381
4-fluoro-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 4795371
3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide
CID 55874192
N'-[4-(3-methylphenoxy)butanoyl]cyclopropanecarbohydrazide
CID 26798980
1-ethyl-3-[4-(3-methylphenoxy)butanoylamino]thiourea
CID 7977503
4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
N'-acetyl-3-(3-methylphenoxy)propanehydrazide
CID 30905648
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
CID 42575949
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide (CID 9256254) is 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide is Cc1cccc(OCCCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is JZUKMVPEFRLXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-11-4-2-5-13(8-11)23-7-3-6-15(21)19-20-16(22)14-9-12(17)10-18-14/h2,4-5,8-10,18H,3,6-7H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 380.24 g/mol, XLogP of 2.71, 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-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).