6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C22H22FN3O3S — CID 59281314

IUPAC6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCSCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22FN3O3S/c1-14-21(16-4-7-19-18(12-16)24-20(28)13-29-19)22(15-2-5-17(23)6-3-15)26(25-14)8-10-30-11-9-27/h2-7,12,27H,8-11,13H2,1H3,(H,24,28)
InChIKeyBHQHUIBDQYXQAH-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.72
Rot. Bonds7

About 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281314) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281314
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CCSCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22FN3O3S/c1-14-21(16-4-7-19-18(12-16)24-20(28)13-29-19)22(15-2-5-17(23)6-3-15)26(25-14)8-10-30-11-9-27/h2-7,12,27H,8-11,13H2,1H3,(H,24,28)
InChIKeyBHQHUIBDQYXQAH-UHFFFAOYSA-N
XLogP3.72
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281314) is 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CCSCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BHQHUIBDQYXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-14-21(16-4-7-19-18(12-16)24-20(28)13-29-19)22(15-2-5-17(23)6-3-15)26(25-14)8-10-30-11-9-27/h2-7,12,27H,8-11,13H2,1H3,(H,24,28).
What are the key properties of 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 427.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).