ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate

C21H19ClN4O2S — CID 66964466

IUPACethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(C)(Cc1cscn1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C21H19ClN4O2S/c1-3-28-20(27)21(2,10-16-12-29-13-24-16)18-8-9-23-19-17(11-25-26(18)19)14-4-6-15(22)7-5-14/h4-9,11-13H,3,10H2,1-2H3
InChIKeyIVJRZRSBXQWURK-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.57
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate (PubChem CID 66964466) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate
PubChem CID66964466
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(C)(Cc1cscn1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C21H19ClN4O2S/c1-3-28-20(27)21(2,10-16-12-29-13-24-16)18-8-9-23-19-17(11-25-26(18)19)14-4-6-15(22)7-5-14/h4-9,11-13H,3,10H2,1-2H3
InChIKeyIVJRZRSBXQWURK-UHFFFAOYSA-N
XLogP4.57
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate (CID 66964466) is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate is CCOC(=O)C(C)(Cc1cscn1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate?
The InChIKey is IVJRZRSBXQWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-3-28-20(27)21(2,10-16-12-29-13-24-16)18-8-9-23-19-17(11-25-26(18)19)14-4-6-15(22)7-5-14/h4-9,11-13H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate?
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate has a molecular weight of 426.93 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 66964466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).