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

C17H16ClFN4O3 — CID 137046262

IUPAC4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide
SMILESCc1oc(Cl)c(C)c1-c1c(-c2ccc(O)cc2F)nn(C)c1C(N)=NO
InChIInChI=1S/C17H16ClFN4O3/c1-7-12(8(2)26-16(7)18)13-14(10-5-4-9(24)6-11(10)19)21-23(3)15(13)17(20)22-25/h4-6,24-25H,1-3H3,(H2,20,22)
InChIKeyMHZILSHCMSZIIS-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.56
Rot. Bonds3

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

4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide (PubChem CID 137046262) has the molecular formula C17H16ClFN4O3 and a molecular weight of 378.79 g/mol. Its IUPAC name is 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide.

Molecular Properties

Compound Name4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide
PubChem CID137046262
Molecular FormulaC17H16ClFN4O3
Molecular Weight378.79 g/mol
Exact Mass378.09
IUPAC Name4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide
SMILESCc1oc(Cl)c(C)c1-c1c(-c2ccc(O)cc2F)nn(C)c1C(N)=NO
InChIInChI=1S/C17H16ClFN4O3/c1-7-12(8(2)26-16(7)18)13-14(10-5-4-9(24)6-11(10)19)21-23(3)15(13)17(20)22-25/h4-6,24-25H,1-3H3,(H2,20,22)
InChIKeyMHZILSHCMSZIIS-UHFFFAOYSA-N
XLogP3.56
TPSA109.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide?
The IUPAC name of 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide (CID 137046262) is 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide.
What is the SMILES notation for 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide?
The canonical SMILES for 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide is Cc1oc(Cl)c(C)c1-c1c(-c2ccc(O)cc2F)nn(C)c1C(N)=NO.
What is the InChIKey of 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide?
The InChIKey is MHZILSHCMSZIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O3/c1-7-12(8(2)26-16(7)18)13-14(10-5-4-9(24)6-11(10)19)21-23(3)15(13)17(20)22-25/h4-6,24-25H,1-3H3,(H2,20,22).
What are the key properties of 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide?
4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide has a molecular weight of 378.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,4-dimethylfuran-3-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrazole-5-carboximidamide is sourced from PubChem (CID 137046262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).