ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H20Cl2N8O5 — CID 159424084

IUPACethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(Cl)nc12.CCOC(=O)c1c(NC(C)=O)nn2ccc(Cl)nc12
InChIInChI=1S/C11H11ClN4O3.C9H9ClN4O2/c1-3-19-11(18)8-9(13-6(2)17)15-16-5-4-7(12)14-10(8)16;1-2-16-9(15)6-7(11)13-14-4-3-5(10)12-8(6)14/h4-5H,3H2,1-2H3,(H,13,15,17);3-4H,2H2,1H3,(H2,11,13)
InChIKeyLQCXWRKIEKQKCD-UHFFFAOYSA-N
MW523.34 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 159424084) has the molecular formula C20H20Cl2N8O5 and a molecular weight of 523.34 g/mol. Its IUPAC name is ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID159424084
Molecular FormulaC20H20Cl2N8O5
Molecular Weight523.34 g/mol
Exact Mass522.09
IUPAC Nameethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(Cl)nc12.CCOC(=O)c1c(NC(C)=O)nn2ccc(Cl)nc12
InChIInChI=1S/C11H11ClN4O3.C9H9ClN4O2/c1-3-19-11(18)8-9(13-6(2)17)15-16-5-4-7(12)14-10(8)16;1-2-16-9(15)6-7(11)13-14-4-3-5(10)12-8(6)14/h4-5H,3H2,1-2H3,(H,13,15,17);3-4H,2H2,1H3,(H2,11,13)
InChIKeyLQCXWRKIEKQKCD-UHFFFAOYSA-N
XLogP2.66
TPSA168.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

Ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118077542
Ethyl 5-chloro-2-(2,2,2-trifluoroacetamido)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137455544
Ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;2-(trifluoromethyl)piperidine
CID 161819972
Ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118077515
Ethyl 2-(2-morpholin-4-ylethylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480586
Ethyl 2-(ethylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480594
Ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480603
Ethyl 5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137450373
Ethyl 5-chloro-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137457257
Ethyl 5-chloro-7-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137457711
(5-Chloro-3-ethoxycarbonylpyrazolo[1,5-a]pyrimidin-7-yl)-methylazanium
CID 142523255
Ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane
CID 144894176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 159424084) is ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(Cl)nc12.CCOC(=O)c1c(NC(C)=O)nn2ccc(Cl)nc12.
What is the InChIKey of ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LQCXWRKIEKQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3.C9H9ClN4O2/c1-3-19-11(18)8-9(13-6(2)17)15-16-5-4-7(12)14-10(8)16;1-2-16-9(15)6-7(11)13-14-4-3-5(10)12-8(6)14/h4-5H,3H2,1-2H3,(H,13,15,17);3-4H,2H2,1H3,(H2,11,13).
What are the key properties of ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 523.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 159424084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).