ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C19H22N6O3 — CID 661225

IUPACethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H22N6O3/c1-3-28-19(26)24-10-8-23(9-11-24)17-16-12-22-25(18(16)21-13-20-17)14-4-6-15(27-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyJRYBFEGKVUDFPO-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.10
Rot. Bonds4

About ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 661225) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID661225
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Nameethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H22N6O3/c1-3-28-19(26)24-10-8-23(9-11-24)17-16-12-22-25(18(16)21-13-20-17)14-4-6-15(27-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyJRYBFEGKVUDFPO-UHFFFAOYSA-N
XLogP2.10
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 661225) is ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JRYBFEGKVUDFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-3-28-19(26)24-10-8-23(9-11-24)17-16-12-22-25(18(16)21-13-20-17)14-4-6-15(27-2)7-5-14/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 661225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).