2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide

C22H19N5O4 — CID 98134860

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)c1cc(=O)n2[nH]c(-c3cccnc3)cc2n1
InChIInChI=1S/C22H19N5O4/c1-13(24-21(28)8-14-4-5-18-19(7-14)31-12-30-18)16-10-22(29)27-20(25-16)9-17(26-27)15-3-2-6-23-11-15/h2-7,9-11,13,26H,8,12H2,1H3,(H,24,28)/t13-/m1/s1
InChIKeyJAFYDABNVWBSCJ-CYBMUJFWSA-N
MW417.43 g/mol
LogP2.23
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide (PubChem CID 98134860) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide
PubChem CID98134860
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)c1cc(=O)n2[nH]c(-c3cccnc3)cc2n1
InChIInChI=1S/C22H19N5O4/c1-13(24-21(28)8-14-4-5-18-19(7-14)31-12-30-18)16-10-22(29)27-20(25-16)9-17(26-27)15-3-2-6-23-11-15/h2-7,9-11,13,26H,8,12H2,1H3,(H,24,28)/t13-/m1/s1
InChIKeyJAFYDABNVWBSCJ-CYBMUJFWSA-N
XLogP2.23
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99926874
N-[(7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 98134867
2-(4-methoxyphenyl)-N-[(1R)-1-(6-oxo-2-pyridin-3-yl-1H-pyrimidin-4-yl)ethyl]acetamide
CID 135963448
N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 18163065
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205416
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)-N-(5-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 177233443
3-(1,3-benzodioxol-5-yl)-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 60930540
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-pyridin-3-ylbenzimidazol-1-yl)acetamide
CID 30867751
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethoxy-1-pyridin-3-ylethyl)acetamide
CID 86794050

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide (CID 98134860) is 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc2c(c1)OCO2)c1cc(=O)n2[nH]c(-c3cccnc3)cc2n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide?
The InChIKey is JAFYDABNVWBSCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13(24-21(28)8-14-4-5-18-19(7-14)31-12-30-18)16-10-22(29)27-20(25-16)9-17(26-27)15-3-2-6-23-11-15/h2-7,9-11,13,26H,8,12H2,1H3,(H,24,28)/t13-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide has a molecular weight of 417.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(7-oxo-2-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)ethyl]acetamide is sourced from PubChem (CID 98134860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).