(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate

C17H14N6O3 — CID 135789948

IUPAC(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
SMILESO=C(OCn1ncc2c(=O)[nH]cnc21)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H14N6O3/c24-16-14-7-21-23(15(14)19-9-20-16)11-26-17(25)13-3-1-2-12(6-13)8-22-5-4-18-10-22/h1-7,9-10H,8,11H2,(H,19,20,24)
InChIKeyDFAQVJLDXMOSFE-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.18
Rot. Bonds5

About (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate

(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate (PubChem CID 135789948) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
PubChem CID135789948
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate
SMILESO=C(OCn1ncc2c(=O)[nH]cnc21)c1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H14N6O3/c24-16-14-7-21-23(15(14)19-9-20-16)11-26-17(25)13-3-1-2-12(6-13)8-22-5-4-18-10-22/h1-7,9-10H,8,11H2,(H,19,20,24)
InChIKeyDFAQVJLDXMOSFE-UHFFFAOYSA-N
XLogP1.18
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
The IUPAC name of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate (CID 135789948) is (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate.
What is the SMILES notation for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
The canonical SMILES for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate is O=C(OCn1ncc2c(=O)[nH]cnc21)c1cccc(Cn2ccnc2)c1.
What is the InChIKey of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
The InChIKey is DFAQVJLDXMOSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c24-16-14-7-21-23(15(14)19-9-20-16)11-26-17(25)13-3-1-2-12(6-13)8-22-5-4-18-10-22/h1-7,9-10H,8,11H2,(H,19,20,24).
What are the key properties of (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate?
(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate has a molecular weight of 350.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methyl 3-(imidazol-1-ylmethyl)benzoate is sourced from PubChem (CID 135789948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).