2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide

C20H17FN4O3 — CID 59281519

IUPAC2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide
SMILESCc1nn(CC(N)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H17FN4O3/c1-11-19(13-4-7-16-15(8-13)23-18(27)10-28-16)20(25(24-11)9-17(22)26)12-2-5-14(21)6-3-12/h2-8H,9-10H2,1H3,(H2,22,26)(H,23,27)
InChIKeyHWZXKLBUOSWMEM-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.48
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide

2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide (PubChem CID 59281519) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide
PubChem CID59281519
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide
SMILESCc1nn(CC(N)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H17FN4O3/c1-11-19(13-4-7-16-15(8-13)23-18(27)10-28-16)20(25(24-11)9-17(22)26)12-2-5-14(21)6-3-12/h2-8H,9-10H2,1H3,(H2,22,26)(H,23,27)
InChIKeyHWZXKLBUOSWMEM-UHFFFAOYSA-N
XLogP2.48
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-(4-fluorophenyl)-3-methyl-1-(3-oxopentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281511
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-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 89084425
N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
CID 59281486
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
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
2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
CID 68662783

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide (CID 59281519) is 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide is Cc1nn(CC(N)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide?
The InChIKey is HWZXKLBUOSWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-11-19(13-4-7-16-15(8-13)23-18(27)10-28-16)20(25(24-11)9-17(22)26)12-2-5-14(21)6-3-12/h2-8H,9-10H2,1H3,(H2,22,26)(H,23,27).
What are the key properties of 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide?
2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide has a molecular weight of 380.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 59281519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).