ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate

C21H24ClN5O2 — CID 42671372

IUPACethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(CC)nc3c2cnn3-c2ccccc2Cl)C1
InChIInChI=1S/C21H24ClN5O2/c1-3-18-24-19(26-11-7-8-14(13-26)21(28)29-4-2)15-12-23-27(20(15)25-18)17-10-6-5-9-16(17)22/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3
InChIKeyUODPSJUKRFAXIU-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.81
Rot. Bonds5

About ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 42671372) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID42671372
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Nameethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(CC)nc3c2cnn3-c2ccccc2Cl)C1
InChIInChI=1S/C21H24ClN5O2/c1-3-18-24-19(26-11-7-8-14(13-26)21(28)29-4-2)15-12-23-27(20(15)25-18)17-10-6-5-9-16(17)22/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3
InChIKeyUODPSJUKRFAXIU-UHFFFAOYSA-N
XLogP3.81
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 56897120
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
ethyl 1-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 91965516
ethyl (3R)-1-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)piperidine-3-carboxylate
CID 26009155
[(3S)-1-(6-ethyl-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 95711494
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42673909
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 42673922
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
(2-chlorophenyl)-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 83282746
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate (CID 42671372) is ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(CC)nc3c2cnn3-c2ccccc2Cl)C1.
What is the InChIKey of ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is UODPSJUKRFAXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-3-18-24-19(26-11-7-8-14(13-26)21(28)29-4-2)15-12-23-27(20(15)25-18)17-10-6-5-9-16(17)22/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3.
What are the key properties of ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 413.91 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-chlorophenyl)-6-ethylpyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 42671372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).