4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide

C17H20BrN3O4 — CID 27037391

IUPAC4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCOc1cc(CCC(=O)NNC(=O)c2cc(Br)cn2C)cc(OC)c1
InChIInChI=1S/C17H20BrN3O4/c1-21-10-12(18)8-15(21)17(23)20-19-16(22)5-4-11-6-13(24-2)9-14(7-11)25-3/h6-10H,4-5H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyQYVFDNZUMFQVJB-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.20
Rot. Bonds6

About 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide (PubChem CID 27037391) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide
PubChem CID27037391
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCOc1cc(CCC(=O)NNC(=O)c2cc(Br)cn2C)cc(OC)c1
InChIInChI=1S/C17H20BrN3O4/c1-21-10-12(18)8-15(21)17(23)20-19-16(22)5-4-11-6-13(24-2)9-14(7-11)25-3/h6-10H,4-5H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyQYVFDNZUMFQVJB-UHFFFAOYSA-N
XLogP2.20
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.20
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 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide (CID 27037391) is 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide is COc1cc(CCC(=O)NNC(=O)c2cc(Br)cn2C)cc(OC)c1.
What is the InChIKey of 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide?
The InChIKey is QYVFDNZUMFQVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-21-10-12(18)8-15(21)17(23)20-19-16(22)5-4-11-6-13(24-2)9-14(7-11)25-3/h6-10H,4-5H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide has a molecular weight of 410.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 27037391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).