ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C15H18N6O4 — CID 118323864

IUPACethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCO)n2)c1
InChIInChI=1S/C15H18N6O4/c1-3-25-14(23)10-7-16-21(9-10)15-18-11-8-17-20(5-4-6-22)12(11)13(19-15)24-2/h7-9,22H,3-6H2,1-2H3
InChIKeyMXARDTUVHYDIEW-UHFFFAOYSA-N
MW346.35 g/mol
LogP0.58
Rot. Bonds7

About ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323864) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323864
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Nameethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCO)n2)c1
InChIInChI=1S/C15H18N6O4/c1-3-25-14(23)10-7-16-21(9-10)15-18-11-8-17-20(5-4-6-22)12(11)13(19-15)24-2/h7-9,22H,3-6H2,1-2H3
InChIKeyMXARDTUVHYDIEW-UHFFFAOYSA-N
XLogP0.58
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323864) is ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3c(cnn3CCCO)n2)c1.
What is the InChIKey of ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is MXARDTUVHYDIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-3-25-14(23)10-7-16-21(9-10)15-18-11-8-17-20(5-4-6-22)12(11)13(19-15)24-2/h7-9,22H,3-6H2,1-2H3.
What are the key properties of ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-hydroxypropyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).