ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate

C14H12N2O3 — CID 2408586

IUPACethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3ccccc3o2)n[nH]1
InChIInChI=1S/C14H12N2O3/c1-2-18-14(17)11-8-10(15-16-11)13-7-9-5-3-4-6-12(9)19-13/h3-8H,2H2,1H3,(H,15,16)
InChIKeyMPEVEPPFAFWDRC-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.00
Rot. Bonds3

About ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate

ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 2408586) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID2408586
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Nameethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3ccccc3o2)n[nH]1
InChIInChI=1S/C14H12N2O3/c1-2-18-14(17)11-8-10(15-16-11)13-7-9-5-3-4-6-12(9)19-13/h3-8H,2H2,1H3,(H,15,16)
InChIKeyMPEVEPPFAFWDRC-UHFFFAOYSA-N
XLogP3.00
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate (CID 2408586) is ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cc3ccccc3o2)n[nH]1.
What is the InChIKey of ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is MPEVEPPFAFWDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-2-18-14(17)11-8-10(15-16-11)13-7-9-5-3-4-6-12(9)19-13/h3-8H,2H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2408586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).