2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C22H23F2N3O4S — CID 24574581

IUPAC2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCOc1cc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(F)F
InChIInChI=1S/C22H23F2N3O4S/c1-14-20(21(29)27(26(14)2)16-7-5-4-6-8-16)25-19(28)13-32-12-15-9-10-17(31-22(23)24)18(11-15)30-3/h4-11,22H,12-13H2,1-3H3,(H,25,28)
InChIKeyZANCEYRIRWPWHA-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.97
Rot. Bonds9

About 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 24574581) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID24574581
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCOc1cc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(F)F
InChIInChI=1S/C22H23F2N3O4S/c1-14-20(21(29)27(26(14)2)16-7-5-4-6-8-16)25-19(28)13-32-12-15-9-10-17(31-22(23)24)18(11-15)30-3/h4-11,22H,12-13H2,1-3H3,(H,25,28)
InChIKeyZANCEYRIRWPWHA-UHFFFAOYSA-N
XLogP3.97
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1138769
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 4803302
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxy-3-methylphenyl)propanamide
CID 100644721
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(4-fluorophenyl)acetamide
CID 8969526
N-(5-chloro-2-methylphenyl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969593
[(2R)-1-amino-1-oxopropan-2-yl] 2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7953647
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxyphenoxy)propanamide
CID 1283770
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4180801
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 52590663
2-(2-benzhydryloxyethylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574661
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 22430421

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 24574581) is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is COc1cc(CSCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is ZANCEYRIRWPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-14-20(21(29)27(26(14)2)16-7-5-4-6-8-16)25-19(28)13-32-12-15-9-10-17(31-22(23)24)18(11-15)30-3/h4-11,22H,12-13H2,1-3H3,(H,25,28).
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 463.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 24574581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).