6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C21H21FN4O2S — CID 89084425

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCNSCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2S/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-28-18)21(14-3-6-16(22)7-4-14)26(25-13)9-10-29-23-2/h3-8,11,23H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyXHVPFJKMLARJMN-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.86
Rot. Bonds6

About 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 89084425) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID89084425
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCNSCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2S/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-28-18)21(14-3-6-16(22)7-4-14)26(25-13)9-10-29-23-2/h3-8,11,23H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyXHVPFJKMLARJMN-UHFFFAOYSA-N
XLogP3.86
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281314
6-[5-(4-fluorophenyl)-3-methyl-1-(3-oxopentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281511
N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
CID 59281486
2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide
CID 59281519
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfonyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281376
tris[2,2-difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl] phosphate
CID 87534836
6-[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281268
6-[5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281269
6-(3-methyl-4-oxophthalazin-1-yl)-4H-1,4-benzoxazin-3-one
CID 1472754
1-(4-fluorophenyl)-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxylic acid
CID 56926008
6-[5-(aminomethyl)-1-ethylpyrazol-3-yl]-4H-1,4-benzoxazin-3-one
CID 84761603
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 89084425) is 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is CNSCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XHVPFJKMLARJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-13-20(15-5-8-18-17(11-15)24-19(27)12-28-18)21(14-3-6-16(22)7-4-14)26(25-13)9-10-29-23-2/h3-8,11,23H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 412.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 89084425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).