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

C23H26ClN3O3 — CID 66964852

IUPACethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate
SMILESCCOC(=O)C(C)(CC1CCOCC1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C23H26ClN3O3/c1-3-30-22(28)23(2,14-16-9-12-29-13-10-16)20-8-11-25-21-19(15-26-27(20)21)17-4-6-18(24)7-5-17/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3
InChIKeyYQBJELZDUAJILG-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.69
Rot. Bonds6

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

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate (PubChem CID 66964852) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate
PubChem CID66964852
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate
SMILESCCOC(=O)C(C)(CC1CCOCC1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C23H26ClN3O3/c1-3-30-22(28)23(2,14-16-9-12-29-13-10-16)20-8-11-25-21-19(15-26-27(20)21)17-4-6-18(24)7-5-17/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3
InChIKeyYQBJELZDUAJILG-UHFFFAOYSA-N
XLogP4.69
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(oxan-4-yl)propanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate (CID 66964852) is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate is CCOC(=O)C(C)(CC1CCOCC1)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-(oxan-4-yl)propanoate?
The InChIKey is YQBJELZDUAJILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-30-22(28)23(2,14-16-9-12-29-13-10-16)20-8-11-25-21-19(15-26-27(20)21)17-4-6-18(24)7-5-17/h4-8,11,15-16H,3,9-10,12-14H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate?
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate has a molecular weight of 427.93 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxan-4-yl)propanoate is sourced from PubChem (CID 66964852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).