[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C24H25FN4O7S — CID 2334553

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H25FN4O7S/c1-16-22(23(31)29(27(16)2)18-6-4-3-5-7-18)26-21(30)15-36-24(32)17-8-9-19(25)20(14-17)37(33,34)28-10-12-35-13-11-28/h3-9,14H,10-13,15H2,1-2H3,(H,26,30)
InChIKeyWPKAZGAVLVHNCS-UHFFFAOYSA-N
MW532.55 g/mol
LogP1.44
Rot. Bonds7

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2334553) has the molecular formula C24H25FN4O7S and a molecular weight of 532.55 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2334553
Molecular FormulaC24H25FN4O7S
Molecular Weight532.55 g/mol
Exact Mass532.14
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H25FN4O7S/c1-16-22(23(31)29(27(16)2)18-6-4-3-5-7-18)26-21(30)15-36-24(32)17-8-9-19(25)20(14-17)37(33,34)28-10-12-35-13-11-28/h3-9,14H,10-13,15H2,1-2H3,(H,26,30)
InChIKeyWPKAZGAVLVHNCS-UHFFFAOYSA-N
XLogP1.44
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2334553) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is Cc1c(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WPKAZGAVLVHNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O7S/c1-16-22(23(31)29(27(16)2)18-6-4-3-5-7-18)26-21(30)15-36-24(32)17-8-9-19(25)20(14-17)37(33,34)28-10-12-35-13-11-28/h3-9,14H,10-13,15H2,1-2H3,(H,26,30).
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 532.55 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2334553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).