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

C21H24ClN3O2 — CID 66964044

IUPACethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)(CC(C)C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C21H24ClN3O2/c1-5-27-20(26)21(4,12-14(2)3)18-10-11-23-19-17(13-24-25(18)19)15-6-8-16(22)9-7-15/h6-11,13-14H,5,12H2,1-4H3
InChIKeyCPFRWWVBDZSMHO-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.92
Rot. Bonds6

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

ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate (PubChem CID 66964044) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate
PubChem CID66964044
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Nameethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)(CC(C)C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIInChI=1S/C21H24ClN3O2/c1-5-27-20(26)21(4,12-14(2)3)18-10-11-23-19-17(13-24-25(18)19)15-6-8-16(22)9-7-15/h6-11,13-14H,5,12H2,1-4H3
InChIKeyCPFRWWVBDZSMHO-UHFFFAOYSA-N
XLogP4.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.92
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]-2,4-dimethylpentanoate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate (CID 66964044) is ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate is CCOC(=O)C(C)(CC(C)C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate?
The InChIKey is CPFRWWVBDZSMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-5-27-20(26)21(4,12-14(2)3)18-10-11-23-19-17(13-24-25(18)19)15-6-8-16(22)9-7-15/h6-11,13-14H,5,12H2,1-4H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate?
ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate has a molecular weight of 385.90 g/mol, XLogP of 4.92, 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]-2,4-dimethylpentanoate is sourced from PubChem (CID 66964044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).