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

C16H18BrN3O4 — CID 9256838

IUPAC4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCOc1cccc(CCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1OC
InChIInChI=1S/C16H18BrN3O4/c1-23-13-5-3-4-10(15(13)24-2)6-7-14(21)19-20-16(22)12-8-11(17)9-18-12/h3-5,8-9,18H,6-7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyQWYABBDWFAZNHF-UHFFFAOYSA-N
MW396.24 g/mol
LogP2.19
Rot. Bonds6

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

4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9256838) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9256838
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESCOc1cccc(CCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1OC
InChIInChI=1S/C16H18BrN3O4/c1-23-13-5-3-4-10(15(13)24-2)6-7-14(21)19-20-16(22)12-8-11(17)9-18-12/h3-5,8-9,18H,6-7H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyQWYABBDWFAZNHF-UHFFFAOYSA-N
XLogP2.19
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethoxyphenyl)-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 9428782
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
4-bromo-N'-[4-(3-bromophenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 31598036
4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982588
4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256254
N-[3-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-phenylacetamide
CID 33472385
3-(2,3-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483500
4-bromo-N'-[3-(4-cyanophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 31949170
(5S)-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9429006
4-bromo-N'-(3-methoxy-4-propoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 51217733

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide (CID 9256838) is 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide is COc1cccc(CCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1OC.
What is the InChIKey of 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is QWYABBDWFAZNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c1-23-13-5-3-4-10(15(13)24-2)6-7-14(21)19-20-16(22)12-8-11(17)9-18-12/h3-5,8-9,18H,6-7H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 396.24 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).