methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate

C14H11N3O4 — CID 155552726

IUPACmethyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc3ccccc3o2)n(C(N)=O)n1
InChIInChI=1S/C14H11N3O4/c1-20-13(18)9-7-10(17(16-9)14(15)19)12-6-8-4-2-3-5-11(8)21-12/h2-7H,1H3,(H2,15,19)
InChIKeyKKOBOMVCNRVRBM-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.01
Rot. Bonds2

About methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate

methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate (PubChem CID 155552726) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate
PubChem CID155552726
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Namemethyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc3ccccc3o2)n(C(N)=O)n1
InChIInChI=1S/C14H11N3O4/c1-20-13(18)9-7-10(17(16-9)14(15)19)12-6-8-4-2-3-5-11(8)21-12/h2-7H,1H3,(H2,15,19)
InChIKeyKKOBOMVCNRVRBM-UHFFFAOYSA-N
XLogP2.01
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate (CID 155552726) is methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate is COC(=O)c1cc(-c2cc3ccccc3o2)n(C(N)=O)n1.
What is the InChIKey of methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate?
The InChIKey is KKOBOMVCNRVRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-20-13(18)9-7-10(17(16-9)14(15)19)12-6-8-4-2-3-5-11(8)21-12/h2-7H,1H3,(H2,15,19).
What are the key properties of methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate?
methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzofuran-2-yl)-1-carbamoylpyrazole-3-carboxylate is sourced from PubChem (CID 155552726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).