4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C18H20FN5O4S — CID 66558897

IUPAC4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1cc(-c2cn(-c3ccc(F)cc3)cn2)cn1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C18H20FN5O4S/c1-18(17(25)22-26,29(2,27)28)7-8-24-10-13(9-21-24)16-11-23(12-20-16)15-5-3-14(19)4-6-15/h3-6,9-12,26H,7-8H2,1-2H3,(H,22,25)
InChIKeyNYUAQSZETAVXQH-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.57
Rot. Bonds7

About 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 66558897) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID66558897
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1cc(-c2cn(-c3ccc(F)cc3)cn2)cn1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C18H20FN5O4S/c1-18(17(25)22-26,29(2,27)28)7-8-24-10-13(9-21-24)16-11-23(12-20-16)15-5-3-14(19)4-6-15/h3-6,9-12,26H,7-8H2,1-2H3,(H,22,25)
InChIKeyNYUAQSZETAVXQH-UHFFFAOYSA-N
XLogP1.57
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 66558897) is 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCn1cc(-c2cn(-c3ccc(F)cc3)cn2)cn1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is NYUAQSZETAVXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-18(17(25)22-26,29(2,27)28)7-8-24-10-13(9-21-24)16-11-23(12-20-16)15-5-3-14(19)4-6-15/h3-6,9-12,26H,7-8H2,1-2H3,(H,22,25).
What are the key properties of 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 421.45 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-fluorophenyl)imidazol-4-yl]pyrazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 66558897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).