(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C22H16N4O4 — CID 24578066

IUPAC(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)OCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H16N4O4/c27-19(29-13-15-10-24-26(11-15)16-6-2-1-3-7-16)12-25-14-23-20-17-8-4-5-9-18(17)30-21(20)22(25)28/h1-11,14H,12-13H2
InChIKeyHAKWLXLIQZMMQT-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.07
Rot. Bonds5

About (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 24578066) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID24578066
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)OCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C22H16N4O4/c27-19(29-13-15-10-24-26(11-15)16-6-2-1-3-7-16)12-25-14-23-20-17-8-4-5-9-18(17)30-21(20)22(25)28/h1-11,14H,12-13H2
InChIKeyHAKWLXLIQZMMQT-UHFFFAOYSA-N
XLogP3.07
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-bromo-4-fluorophenyl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24598673
(2-ethyl-1,3-thiazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 24648893
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821949
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953
(4-propoxyphenyl) 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55382859
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55513165
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55493656
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 55527065
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55645399
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386237

Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 24578066) is (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is HAKWLXLIQZMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-19(29-13-15-10-24-26(11-15)16-6-2-1-3-7-16)12-25-14-23-20-17-8-4-5-9-18(17)30-21(20)22(25)28/h1-11,14H,12-13H2.
What are the key properties of (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
(1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 400.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 24578066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).