ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

C23H28N4O3 — CID 4183431

IUPACethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)C1
InChIInChI=1S/C23H28N4O3/c1-5-30-23(28)17-9-8-12-26(14-17)20-13-15(2)24-22-21(16(3)25-27(20)22)18-10-6-7-11-19(18)29-4/h6-7,10-11,13,17H,5,8-9,12,14H2,1-4H3
InChIKeyMVVJVSVBNYWKHR-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.80
Rot. Bonds5

About ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (PubChem CID 4183431) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
PubChem CID4183431
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Nameethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)C1
InChIInChI=1S/C23H28N4O3/c1-5-30-23(28)17-9-8-12-26(14-17)20-13-15(2)24-22-21(16(3)25-27(20)22)18-10-6-7-11-19(18)29-4/h6-7,10-11,13,17H,5,8-9,12,14H2,1-4H3
InChIKeyMVVJVSVBNYWKHR-UHFFFAOYSA-N
XLogP3.80
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (CID 4183431) is ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(C)nc3c(-c4ccccc4OC)c(C)nn23)C1.
What is the InChIKey of ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The InChIKey is MVVJVSVBNYWKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-5-30-23(28)17-9-8-12-26(14-17)20-13-15(2)24-22-21(16(3)25-27(20)22)18-10-6-7-11-19(18)29-4/h6-7,10-11,13,17H,5,8-9,12,14H2,1-4H3.
What are the key properties of ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 4183431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).