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

C20H23N5O3 — CID 661151

IUPACethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H23N5O3/c1-3-28-20(26)14-8-10-24(11-9-14)18-17-12-23-25(19(17)22-13-21-18)15-4-6-16(27-2)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyWWLPSQRXWYLVAI-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.60
Rot. Bonds5

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

ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 661151) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID661151
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Nameethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H23N5O3/c1-3-28-20(26)14-8-10-24(11-9-14)18-17-12-23-25(19(17)22-13-21-18)15-4-6-16(27-2)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyWWLPSQRXWYLVAI-UHFFFAOYSA-N
XLogP2.60
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 661151) is ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is WWLPSQRXWYLVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-28-20(26)14-8-10-24(11-9-14)18-17-12-23-25(19(17)22-13-21-18)15-4-6-16(27-2)7-5-15/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 661151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).