2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide

C21H19FN4O2S — CID 56576894

IUPAC2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-13-18(14(2)26-19(23-13)11-20(27)24-26)10-21(28)25(12-17-4-3-9-29-17)16-7-5-15(22)6-8-16/h3-9,11H,10,12H2,1-2H3,(H,24,27)
InChIKeyZKAXLHRZSAKSRN-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.62
Rot. Bonds5

About 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide

2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 56576894) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID56576894
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(Cc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O2S/c1-13-18(14(2)26-19(23-13)11-20(27)24-26)10-21(28)25(12-17-4-3-9-29-17)16-7-5-15(22)6-8-16/h3-9,11H,10,12H2,1-2H3,(H,24,27)
InChIKeyZKAXLHRZSAKSRN-UHFFFAOYSA-N
XLogP3.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide (CID 56576894) is 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide is Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(Cc1cccs1)c1ccc(F)cc1.
What is the InChIKey of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZKAXLHRZSAKSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-13-18(14(2)26-19(23-13)11-20(27)24-26)10-21(28)25(12-17-4-3-9-29-17)16-7-5-15(22)6-8-16/h3-9,11H,10,12H2,1-2H3,(H,24,27).
What are the key properties of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide?
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 410.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 56576894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).