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

C23H23FN4O3 — CID 59281486

IUPACN-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O3/c1-14-22(17-6-9-20-19(12-17)26-21(30)13-31-20)23(16-4-7-18(24)8-5-16)28(27-14)11-3-10-25-15(2)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyGQINNTBTNULGNK-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.52
Rot. Bonds6

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

N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide (PubChem CID 59281486) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
PubChem CID59281486
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O3/c1-14-22(17-6-9-20-19(12-17)26-21(30)13-31-20)23(16-4-7-18(24)8-5-16)28(27-14)11-3-10-25-15(2)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyGQINNTBTNULGNK-UHFFFAOYSA-N
XLogP3.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-3-methyl-1-[2-(methylaminosulfanyl)ethyl]pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 89084425
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
6-[5-(4-fluorophenyl)-1-[2-(2-hydroxyethylsulfanyl)ethyl]-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281314
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
3-(4-fluorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738439
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide (CID 59281486) is N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide is CC(=O)NCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1.
What is the InChIKey of N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is GQINNTBTNULGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14-22(17-6-9-20-19(12-17)26-21(30)13-31-20)23(16-4-7-18(24)8-5-16)28(27-14)11-3-10-25-15(2)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide?
N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 422.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 59281486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).