2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

C23H25FN4O3S — CID 24575311

IUPAC2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1F
InChIInChI=1S/C23H25FN4O3S/c1-15-11-17(9-10-19(15)24)12-25-20(29)13-32-14-21(30)26-22-16(2)27(3)28(23(22)31)18-7-5-4-6-8-18/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyHWHGAJUHSRVSHU-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.92
Rot. Bonds8

About 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (PubChem CID 24575311) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
PubChem CID24575311
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1F
InChIInChI=1S/C23H25FN4O3S/c1-15-11-17(9-10-19(15)24)12-25-20(29)13-32-14-21(30)26-22-16(2)27(3)28(23(22)31)18-7-5-4-6-8-18/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyHWHGAJUHSRVSHU-UHFFFAOYSA-N
XLogP2.92
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide (CID 24575311) is 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is Cc1cc(CNC(=O)CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1F.
What is the InChIKey of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
The InChIKey is HWHGAJUHSRVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-15-11-17(9-10-19(15)24)12-25-20(29)13-32-14-21(30)26-22-16(2)27(3)28(23(22)31)18-7-5-4-6-8-18/h4-11H,12-14H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide?
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 24575311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).