4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide

C15H15BrN4O4S — CID 55451726

IUPAC4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C15H15BrN4O4S/c1-9(25-12-5-3-11(4-6-12)20(23)24)14(21)17-18-15(22)13-7-10(16)8-19(13)2/h3-9H,1-2H3,(H,17,21)(H,18,22)
InChIKeyOKFNIIIXLZYRDX-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.64
Rot. Bonds5

About 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide (PubChem CID 55451726) has the molecular formula C15H15BrN4O4S and a molecular weight of 427.28 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide
PubChem CID55451726
Molecular FormulaC15H15BrN4O4S
Molecular Weight427.28 g/mol
Exact Mass426.00
IUPAC Name4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C15H15BrN4O4S/c1-9(25-12-5-3-11(4-6-12)20(23)24)14(21)17-18-15(22)13-7-10(16)8-19(13)2/h3-9H,1-2H3,(H,17,21)(H,18,22)
InChIKeyOKFNIIIXLZYRDX-UHFFFAOYSA-N
XLogP2.64
TPSA106.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N'-[(2R)-2-(4-nitrophenyl)sulfanylpropanoyl]benzohydrazide
CID 40953039
4-bromo-1-methyl-N'-(2-methylbutanoyl)pyrrole-2-carbohydrazide
CID 42938791
4-bromo-N-(2-bromo-4-nitrophenyl)-1-methylpyrrole-2-carboxamide
CID 60955681
N-[1-(3-bromophenyl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55576460
N'-[2-(1-adamantyl)acetyl]-2-(4-nitrophenyl)sulfanylpropanehydrazide
CID 55360255
3-nitro-N'-[(2R)-2-phenylsulfanylpropanoyl]benzohydrazide
CID 9333588
4-bromo-N'-[2-(4-methoxyphenoxy)-5-nitrobenzoyl]-1-methylpyrrole-2-carbohydrazide
CID 46429266
2-(4-fluorophenoxy)-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]propanehydrazide
CID 55376670
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide (CID 55451726) is 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide?
The InChIKey is OKFNIIIXLZYRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O4S/c1-9(25-12-5-3-11(4-6-12)20(23)24)14(21)17-18-15(22)13-7-10(16)8-19(13)2/h3-9H,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[2-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide has a molecular weight of 427.28 g/mol, XLogP of 2.64, 5 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-(4-nitrophenyl)sulfanylpropanoyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 55451726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).