5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide

C15H17FN4O2 — CID 52913429

IUPAC5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
SMILESC/C=C(/C)c1c(/C(N)=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C15H17FN4O2/c1-4-8(2)14-13(15(17)19-22)9(3)18-20(14)12-6-5-10(21)7-11(12)16/h4-7,21-22H,1-3H3,(H2,17,19)/b8-4-
InChIKeyOSTOPIILGPTLJY-YWEYNIOJSA-N
MW304.33 g/mol
LogP2.54
Rot. Bonds3

About 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide

5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide (PubChem CID 52913429) has the molecular formula C15H17FN4O2 and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
PubChem CID52913429
Molecular FormulaC15H17FN4O2
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Name5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide
SMILESC/C=C(/C)c1c(/C(N)=N/O)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C15H17FN4O2/c1-4-8(2)14-13(15(17)19-22)9(3)18-20(14)12-6-5-10(21)7-11(12)16/h4-7,21-22H,1-3H3,(H2,17,19)/b8-4-
InChIKeyOSTOPIILGPTLJY-YWEYNIOJSA-N
XLogP2.54
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The IUPAC name of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide (CID 52913429) is 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The canonical SMILES for 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide is C/C=C(/C)c1c(/C(N)=N/O)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
The InChIKey is OSTOPIILGPTLJY-YWEYNIOJSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-4-8(2)14-13(15(17)19-22)9(3)18-20(14)12-6-5-10(21)7-11(12)16/h4-7,21-22H,1-3H3,(H2,17,19)/b8-4-.
What are the key properties of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide?
5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide has a molecular weight of 304.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-3-methylpyrazole-4-carboximidamide is sourced from PubChem (CID 52913429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).