4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide

C18H20BrN3O4 — CID 24533069

IUPAC4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide
SMILESC=CCc1cc(C(=O)NNC(=O)c2cc(Br)cn2C)cc(OC)c1OC
InChIInChI=1S/C18H20BrN3O4/c1-5-6-11-7-12(8-15(25-3)16(11)26-4)17(23)20-21-18(24)14-9-13(19)10-22(14)2/h5,7-10H,1,6H2,2-4H3,(H,20,23)(H,21,24)
InChIKeyNGGKSOJGPOOSHX-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.61
Rot. Bonds6

About 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide (PubChem CID 24533069) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide
PubChem CID24533069
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide
SMILESC=CCc1cc(C(=O)NNC(=O)c2cc(Br)cn2C)cc(OC)c1OC
InChIInChI=1S/C18H20BrN3O4/c1-5-6-11-7-12(8-15(25-3)16(11)26-4)17(23)20-21-18(24)14-9-13(19)10-22(14)2/h5,7-10H,1,6H2,2-4H3,(H,20,23)(H,21,24)
InChIKeyNGGKSOJGPOOSHX-UHFFFAOYSA-N
XLogP2.61
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(3,4-dimethoxyphenyl)propanoyl]pyridine-2-carbohydrazide
CID 9330731
4,5-dibromo-N'-(3,4-dimethoxybenzylidene)-1-methyl-1H-pyrrole-2-carbohydrazide (5h)
CID 86766238
1-methyl-N'-(3,4,5-trimethoxybenzoyl)pyrrole-2-carbohydrazide
CID 24982320
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide
CID 8138198
4-(difluoromethoxy)-3-methoxy-N-[2-oxo-2-[2-(1H-pyrrole-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 8138304
N'-[4-(difluoromethoxy)-3-ethoxybenzoyl]-1H-pyrrole-2-carbohydrazide
CID 8138549
4-bromo-N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982937
4-bromo-N-[(Z)-1-[4-(difluoromethoxy)-3-methoxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8983105
4-bromo-N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983173
4-bromo-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983218
4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide
CID 9256232
4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9256853

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide (CID 24533069) is 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide is C=CCc1cc(C(=O)NNC(=O)c2cc(Br)cn2C)cc(OC)c1OC.
What is the InChIKey of 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide?
The InChIKey is NGGKSOJGPOOSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4/c1-5-6-11-7-12(8-15(25-3)16(11)26-4)17(23)20-21-18(24)14-9-13(19)10-22(14)2/h5,7-10H,1,6H2,2-4H3,(H,20,23)(H,21,24).
What are the key properties of 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide has a molecular weight of 422.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(3,4-dimethoxy-5-prop-2-enylbenzoyl)-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 24533069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).