2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C14H10F3N5O3S — CID 135831479

IUPAC2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10F3N5O3S/c15-14(16,17)25-8-3-1-7(2-4-8)19-10(23)6-26-13-20-11-9(5-18-22-11)12(24)21-13/h1-5H,6H2,(H,19,23)(H2,18,20,21,22,24)
InChIKeyNOZFBJTWDUPWAP-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 135831479) has the molecular formula C14H10F3N5O3S and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID135831479
Molecular FormulaC14H10F3N5O3S
Molecular Weight385.33 g/mol
Exact Mass385.05
IUPAC Name2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10F3N5O3S/c15-14(16,17)25-8-3-1-7(2-4-8)19-10(23)6-26-13-20-11-9(5-18-22-11)12(24)21-13/h1-5H,6H2,(H,19,23)(H2,18,20,21,22,24)
InChIKeyNOZFBJTWDUPWAP-UHFFFAOYSA-N
XLogP2.28
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 135831479) is 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NOZFBJTWDUPWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O3S/c15-14(16,17)25-8-3-1-7(2-4-8)19-10(23)6-26-13-20-11-9(5-18-22-11)12(24)21-13/h1-5H,6H2,(H,19,23)(H2,18,20,21,22,24).
What are the key properties of 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 385.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 135831479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).