ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H22N4O4 — CID 95144945

IUPACethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(=O)cc(CN3CCOC[C@H]3C)nc12
InChIInChI=1S/C16H22N4O4/c1-4-24-16(22)14-11(3)18-20-13(21)7-12(17-15(14)20)8-19-5-6-23-9-10(19)2/h7,10,18H,4-6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyQDNKSIOTIXADHI-SNVBAGLBSA-N
MW334.38 g/mol
LogP0.73
Rot. Bonds4

About ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 95144945) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID95144945
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nameethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]n2c(=O)cc(CN3CCOC[C@H]3C)nc12
InChIInChI=1S/C16H22N4O4/c1-4-24-16(22)14-11(3)18-20-13(21)7-12(17-15(14)20)8-19-5-6-23-9-10(19)2/h7,10,18H,4-6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyQDNKSIOTIXADHI-SNVBAGLBSA-N
XLogP0.73
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 95144945) is ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C)[nH]n2c(=O)cc(CN3CCOC[C@H]3C)nc12.
What is the InChIKey of ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QDNKSIOTIXADHI-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-4-24-16(22)14-11(3)18-20-13(21)7-12(17-15(14)20)8-19-5-6-23-9-10(19)2/h7,10,18H,4-6,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 95144945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).