2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H16F3N5O4S — CID 56725752

IUPAC2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)ncc2c1cnn2C1CCS(=O)(=O)C1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O4S/c19-18(20,21)12-3-1-2-4-13(12)24-16(27)9-25-14-8-23-26(15(14)7-22-17(25)28)11-5-6-31(29,30)10-11/h1-4,7-8,11H,5-6,9-10H2,(H,24,27)
InChIKeyDKVDPNZBVQXFRD-UHFFFAOYSA-N
MW455.42 g/mol
LogP1.61
Rot. Bonds4

About 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 56725752) has the molecular formula C18H16F3N5O4S and a molecular weight of 455.42 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID56725752
Molecular FormulaC18H16F3N5O4S
Molecular Weight455.42 g/mol
Exact Mass455.09
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)ncc2c1cnn2C1CCS(=O)(=O)C1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N5O4S/c19-18(20,21)12-3-1-2-4-13(12)24-16(27)9-25-14-8-23-26(15(14)7-22-17(25)28)11-5-6-31(29,30)10-11/h1-4,7-8,11H,5-6,9-10H2,(H,24,27)
InChIKeyDKVDPNZBVQXFRD-UHFFFAOYSA-N
XLogP1.61
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 39885813
N-(3-chloro-4-fluorophenyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 39885809
2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 56725755
4-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazolo[4,5-d]pyrimidin-5-one
CID 39885620
2-(3-fluoropyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 171327625
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786
2-(4-aminotriazol-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112520689
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5236251
oxalic acid;2-(4-piperidin-1-ylpiperidin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 171668861
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)-2-oxoquinazolin-1-yl]acetamide
CID 56685654
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 56725752) is 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c(=O)ncc2c1cnn2C1CCS(=O)(=O)C1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DKVDPNZBVQXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O4S/c19-18(20,21)12-3-1-2-4-13(12)24-16(27)9-25-14-8-23-26(15(14)7-22-17(25)28)11-5-6-31(29,30)10-11/h1-4,7-8,11H,5-6,9-10H2,(H,24,27).
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 455.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)-5-oxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 56725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).