methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

C18H14N4O4 — CID 166631409

IUPACmethyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C18H14N4O4/c1-25-18(24)13-5-2-4-11-8-12(26-15(11)13)9-20-17(23)14-10-21-22-7-3-6-19-16(14)22/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeySPSDMYXFAZBFQK-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate

methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (PubChem CID 166631409) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
PubChem CID166631409
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Namemethyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIInChI=1S/C18H14N4O4/c1-25-18(24)13-5-2-4-11-8-12(26-15(11)13)9-20-17(23)14-10-21-22-7-3-6-19-16(14)22/h2-8,10H,9H2,1H3,(H,20,23)
InChIKeySPSDMYXFAZBFQK-UHFFFAOYSA-N
XLogP2.19
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate (CID 166631409) is methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc34)oc12.
What is the InChIKey of methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is SPSDMYXFAZBFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-25-18(24)13-5-2-4-11-8-12(26-15(11)13)9-20-17(23)14-10-21-22-7-3-6-19-16(14)22/h2-8,10H,9H2,1H3,(H,20,23).
What are the key properties of methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate?
methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 166631409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).