4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide

C17H20BrN3O5 — CID 24533026

IUPAC4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide
SMILESCOc1ccc(CC(=O)NNC(=O)c2cc(Br)cn2C)c(OC)c1OC
InChIInChI=1S/C17H20BrN3O5/c1-21-9-11(18)8-12(21)17(23)20-19-14(22)7-10-5-6-13(24-2)16(26-4)15(10)25-3/h5-6,8-9H,7H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyUFCGARHYWLFJJX-UHFFFAOYSA-N
MW426.27 g/mol
LogP1.82
Rot. Bonds6

About 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide (PubChem CID 24533026) has the molecular formula C17H20BrN3O5 and a molecular weight of 426.27 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide
PubChem CID24533026
Molecular FormulaC17H20BrN3O5
Molecular Weight426.27 g/mol
Exact Mass425.06
IUPAC Name4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide
SMILESCOc1ccc(CC(=O)NNC(=O)c2cc(Br)cn2C)c(OC)c1OC
InChIInChI=1S/C17H20BrN3O5/c1-21-9-11(18)8-12(21)17(23)20-19-14(22)7-10-5-6-13(24-2)16(26-4)15(10)25-3/h5-6,8-9H,7H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyUFCGARHYWLFJJX-UHFFFAOYSA-N
XLogP1.82
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[2-(4-methoxyphenyl)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 24532949
4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide
CID 24533069
2-chloro-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]benzohydrazide
CID 8870426
4-bromo-1-methyl-N'-(2-thiophen-2-ylacetyl)pyrrole-2-carbohydrazide
CID 27021573
4-bromo-1-methyl-N'-(2-phenoxyacetyl)pyrrole-2-carbohydrazide
CID 24532941
2,5-dimethyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]furan-3-carbohydrazide
CID 9084950
4-bromo-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-1-methylpyrrole-2-carbohydrazide
CID 27037391
4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24532975
4-bromo-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
CID 27037298
4-bromo-N-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 17410270
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-N'-[2-(4-ethylphenoxy)acetyl]-1-methylpyrrole-2-carbohydrazide
CID 27036889

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide (CID 24533026) is 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide is COc1ccc(CC(=O)NNC(=O)c2cc(Br)cn2C)c(OC)c1OC.
What is the InChIKey of 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide?
The InChIKey is UFCGARHYWLFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O5/c1-21-9-11(18)8-12(21)17(23)20-19-14(22)7-10-5-6-13(24-2)16(26-4)15(10)25-3/h5-6,8-9H,7H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide has a molecular weight of 426.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[2-(2,3,4-trimethoxyphenyl)acetyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 24533026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).