ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate

C17H22N6O3 — CID 123188750

IUPACethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(CC)CC)n2)c1
InChIInChI=1S/C17H22N6O3/c1-5-12(6-2)23-14-13(9-19-23)20-17(21-15(14)25-4)22-10-11(8-18-22)16(24)26-7-3/h8-10,12H,5-7H2,1-4H3
InChIKeyKILJQAQBGQPGIU-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.56
Rot. Bonds7

About ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate

ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (PubChem CID 123188750) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
PubChem CID123188750
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Nameethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(CC)CC)n2)c1
InChIInChI=1S/C17H22N6O3/c1-5-12(6-2)23-14-13(9-19-23)20-17(21-15(14)25-4)22-10-11(8-18-22)16(24)26-7-3/h8-10,12H,5-7H2,1-4H3
InChIKeyKILJQAQBGQPGIU-UHFFFAOYSA-N
XLogP2.56
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate (CID 123188750) is ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3C(CC)CC)n2)c1.
What is the InChIKey of ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
The InChIKey is KILJQAQBGQPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-5-12(6-2)23-14-13(9-19-23)20-17(21-15(14)25-4)22-10-11(8-18-22)16(24)26-7-3/h8-10,12H,5-7H2,1-4H3.
What are the key properties of ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate?
ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 123188750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).