ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C21H18N4O4 — CID 66877516

IUPACethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cccc(OC)c3)c(-c3ccncc3)[nH]n2c1=O
InChIInChI=1S/C21H18N4O4/c1-3-29-21(27)16-12-23-19-17(14-5-4-6-15(11-14)28-2)18(24-25(19)20(16)26)13-7-9-22-10-8-13/h4-12,24H,3H2,1-2H3
InChIKeyXPUUNOGWJNPKCN-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.94
Rot. Bonds5

About ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 66877516) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID66877516
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Nameethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3cccc(OC)c3)c(-c3ccncc3)[nH]n2c1=O
InChIInChI=1S/C21H18N4O4/c1-3-29-21(27)16-12-23-19-17(14-5-4-6-15(11-14)28-2)18(24-25(19)20(16)26)13-7-9-22-10-8-13/h4-12,24H,3H2,1-2H3
InChIKeyXPUUNOGWJNPKCN-UHFFFAOYSA-N
XLogP2.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 66877516) is ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3cccc(OC)c3)c(-c3ccncc3)[nH]n2c1=O.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XPUUNOGWJNPKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-3-29-21(27)16-12-23-19-17(14-5-4-6-15(11-14)28-2)18(24-25(19)20(16)26)13-7-9-22-10-8-13/h4-12,24H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)-7-oxo-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 66877516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).