4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

C13H11BrFN3O2S — CID 9256313

IUPAC4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CSc1ccc(F)cc1)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H11BrFN3O2S/c14-8-5-11(16-6-8)13(20)18-17-12(19)7-21-10-3-1-9(15)2-4-10/h1-6,16H,7H2,(H,17,19)(H,18,20)
InChIKeyROXDEICTHKVLIG-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.47
Rot. Bonds4

About 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9256313) has the molecular formula C13H11BrFN3O2S and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9256313
Molecular FormulaC13H11BrFN3O2S
Molecular Weight372.22 g/mol
Exact Mass370.97
IUPAC Name4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(CSc1ccc(F)cc1)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H11BrFN3O2S/c14-8-5-11(16-6-8)13(20)18-17-12(19)7-21-10-3-1-9(15)2-4-10/h1-6,16H,7H2,(H,17,19)(H,18,20)
InChIKeyROXDEICTHKVLIG-UHFFFAOYSA-N
XLogP2.47
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.47
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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Related Compounds

4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 9255783
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765
4-bromo-N'-[2-(2-chlorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421529
2-bromo-5-fluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 9157672
4-bromo-N'-(2-naphthalen-2-ylacetyl)-1H-pyrrole-2-carbohydrazide
CID 9256579
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-methylbenzohydrazide
CID 7479562
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-bromo-N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1H-pyrrole-2-carbohydrazide
CID 31421715
4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 31421632
3,5-difluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 24642949
N-[4-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 31598614

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (CID 9256313) is 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is O=C(CSc1ccc(F)cc1)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is ROXDEICTHKVLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O2S/c14-8-5-11(16-6-8)13(20)18-17-12(19)7-21-10-3-1-9(15)2-4-10/h1-6,16H,7H2,(H,17,19)(H,18,20).
What are the key properties of 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 372.22 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).