2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C21H22FN5O3S — CID 74526403

IUPAC2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)cc1
InChIInChI=1S/C21H22FN5O3S/c1-30-16-8-2-13(3-9-16)11-23-19(28)12-31-21-25-24-20(29)18-10-17(26-27(18)21)14-4-6-15(22)7-5-14/h2-9,17-18,26H,10-12H2,1H3,(H,23,28)(H,24,29)
InChIKeyMNFOBYDMWSJFDG-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.90
Rot. Bonds6

About 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 74526403) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID74526403
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)cc1
InChIInChI=1S/C21H22FN5O3S/c1-30-16-8-2-13(3-9-16)11-23-19(28)12-31-21-25-24-20(29)18-10-17(26-27(18)21)14-4-6-15(22)7-5-14/h2-9,17-18,26H,10-12H2,1H3,(H,23,28)(H,24,29)
InChIKeyMNFOBYDMWSJFDG-UHFFFAOYSA-N
XLogP1.90
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[4-oxo-2-(4-propan-2-ylphenyl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526405
N-(2,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526608
2-(4-fluorophenyl)-7-[(3-methoxyphenyl)methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75118184
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 75271795
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 75118703
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126326364
N-[(4-fluorophenyl)methyl]-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 136580152
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
N-(4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893992
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 74526403) is 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSC2=NNC(=O)C3CC(c4ccc(F)cc4)NN23)cc1.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is MNFOBYDMWSJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-30-16-8-2-13(3-9-16)11-23-19(28)12-31-21-25-24-20(29)18-10-17(26-27(18)21)14-4-6-15(22)7-5-14/h2-9,17-18,26H,10-12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 443.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 74526403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).