5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide

C17H17BrFN5O2 — CID 52914537

IUPAC5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
SMILESCc1cc(Br)n(C)c1-c1c(/C(N)=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H17BrFN5O2/c1-8-6-13(18)23(3)15(8)16-14(17(20)22-26)9(2)21-24(16)12-5-4-10(25)7-11(12)19/h4-7,25-26H,1-3H3,(H2,20,22)
InChIKeyJYWDYGJVXXQWNI-UHFFFAOYSA-N
MW422.26 g/mol
LogP3.20
Rot. Bonds3

About 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide

5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide (PubChem CID 52914537) has the molecular formula C17H17BrFN5O2 and a molecular weight of 422.26 g/mol. Its IUPAC name is 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
PubChem CID52914537
Molecular FormulaC17H17BrFN5O2
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
SMILESCc1cc(Br)n(C)c1-c1c(/C(N)=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H17BrFN5O2/c1-8-6-13(18)23(3)15(8)16-14(17(20)22-26)9(2)21-24(16)12-5-4-10(25)7-11(12)19/h4-7,25-26H,1-3H3,(H2,20,22)
InChIKeyJYWDYGJVXXQWNI-UHFFFAOYSA-N
XLogP3.20
TPSA101.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The IUPAC name of 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide (CID 52914537) is 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide is Cc1cc(Br)n(C)c1-c1c(/C(N)=N/O)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The InChIKey is JYWDYGJVXXQWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O2/c1-8-6-13(18)23(3)15(8)16-14(17(20)22-26)9(2)21-24(16)12-5-4-10(25)7-11(12)19/h4-7,25-26H,1-3H3,(H2,20,22).
What are the key properties of 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide has a molecular weight of 422.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide is sourced from PubChem (CID 52914537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).