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

C23H20ClN3O2 — CID 66964622

IUPACethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C23H20ClN3O2/c1-2-29-23(28)19(14-16-6-4-3-5-7-16)21-12-13-25-22-20(15-26-27(21)22)17-8-10-18(24)11-9-17/h3-13,15,19H,2,14H2,1H3
InChIKeyYPYWYMKYEXLQSN-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate (PubChem CID 66964622) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
PubChem CID66964622
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C23H20ClN3O2/c1-2-29-23(28)19(14-16-6-4-3-5-7-16)21-12-13-25-22-20(15-26-27(21)22)17-8-10-18(24)11-9-17/h3-13,15,19H,2,14H2,1H3
InChIKeyYPYWYMKYEXLQSN-UHFFFAOYSA-N
XLogP4.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate (CID 66964622) is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
The InChIKey is YPYWYMKYEXLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-2-29-23(28)19(14-16-6-4-3-5-7-16)21-12-13-25-22-20(15-26-27(21)22)17-8-10-18(24)11-9-17/h3-13,15,19H,2,14H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate?
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate has a molecular weight of 405.89 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate is sourced from PubChem (CID 66964622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).