4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide

C13H11BrFN3O3 — CID 9256853

IUPAC4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1F
InChIInChI=1S/C13H11BrFN3O3/c1-21-11-3-2-7(4-9(11)15)12(19)17-18-13(20)10-5-8(14)6-16-10/h2-6,16H,1H3,(H,17,19)(H,18,20)
InChIKeyGQVFEIHQCZZSMI-UHFFFAOYSA-N
MW356.15 g/mol
LogP2.00
Rot. Bonds3

About 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide

4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide (PubChem CID 9256853) has the molecular formula C13H11BrFN3O3 and a molecular weight of 356.15 g/mol. Its IUPAC name is 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide
PubChem CID9256853
Molecular FormulaC13H11BrFN3O3
Molecular Weight356.15 g/mol
Exact Mass355.00
IUPAC Name4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1F
InChIInChI=1S/C13H11BrFN3O3/c1-21-11-3-2-7(4-9(11)15)12(19)17-18-13(20)10-5-8(14)6-16-10/h2-6,16H,1H3,(H,17,19)(H,18,20)
InChIKeyGQVFEIHQCZZSMI-UHFFFAOYSA-N
XLogP2.00
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide (CID 9256853) is 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide is COc1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1F.
What is the InChIKey of 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide?
The InChIKey is GQVFEIHQCZZSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O3/c1-21-11-3-2-7(4-9(11)15)12(19)17-18-13(20)10-5-8(14)6-16-10/h2-6,16H,1H3,(H,17,19)(H,18,20).
What are the key properties of 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide has a molecular weight of 356.15 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(3-fluoro-4-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).