ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

C21H19N5O5 — CID 157022881

IUPACethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(Cc4cccc(C(=O)OC)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H19N5O5/c1-3-31-20(29)15-10-22-26(12-15)21-23-16-7-8-25(17(16)18(27)24-21)11-13-5-4-6-14(9-13)19(28)30-2/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)
InChIKeyCHTFXKHZPLAOLO-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.92
Rot. Bonds6

About ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 157022881) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID157022881
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Nameethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(Cc4cccc(C(=O)OC)c4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H19N5O5/c1-3-31-20(29)15-10-22-26(12-15)21-23-16-7-8-25(17(16)18(27)24-21)11-13-5-4-6-14(9-13)19(28)30-2/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)
InChIKeyCHTFXKHZPLAOLO-UHFFFAOYSA-N
XLogP1.92
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (CID 157022881) is ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccn(Cc4cccc(C(=O)OC)c4)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is CHTFXKHZPLAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-3-31-20(29)15-10-22-26(12-15)21-23-16-7-8-25(17(16)18(27)24-21)11-13-5-4-6-14(9-13)19(28)30-2/h4-10,12H,3,11H2,1-2H3,(H,23,24,27).
What are the key properties of ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157022881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).