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

C20H19N5O4 — CID 157022868

IUPACethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N5O4/c1-2-29-19(27)15-10-21-25(11-15)20-22-16-8-9-24(17(16)18(26)23-20)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,23,26)
InChIKeyUTTFJRGWWFUMAX-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.26
Rot. Bonds7

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

ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 157022868) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID157022868
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Nameethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(COCc4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N5O4/c1-2-29-19(27)15-10-21-25(11-15)20-22-16-8-9-24(17(16)18(26)23-20)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,23,26)
InChIKeyUTTFJRGWWFUMAX-UHFFFAOYSA-N
XLogP2.26
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (CID 157022868) is ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccn(COCc4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is UTTFJRGWWFUMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-2-29-19(27)15-10-21-25(11-15)20-22-16-8-9-24(17(16)18(26)23-20)13-28-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,23,26).
What are the key properties of ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157022868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).