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

C14H11ClN2O3 — CID 155551479

IUPACmethyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2oc3ccc(Cl)cc3c2C)n[nH]1
InChIInChI=1S/C14H11ClN2O3/c1-7-9-5-8(15)3-4-12(9)20-13(7)10-6-11(17-16-10)14(18)19-2/h3-6H,1-2H3,(H,16,17)
InChIKeySLMPABZQLOOWKO-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.57
Rot. Bonds2

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

methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 155551479) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID155551479
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Namemethyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2oc3ccc(Cl)cc3c2C)n[nH]1
InChIInChI=1S/C14H11ClN2O3/c1-7-9-5-8(15)3-4-12(9)20-13(7)10-6-11(17-16-10)14(18)19-2/h3-6H,1-2H3,(H,16,17)
InChIKeySLMPABZQLOOWKO-UHFFFAOYSA-N
XLogP3.57
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate (CID 155551479) is methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2oc3ccc(Cl)cc3c2C)n[nH]1.
What is the InChIKey of methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is SLMPABZQLOOWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-7-9-5-8(15)3-4-12(9)20-13(7)10-6-11(17-16-10)14(18)19-2/h3-6H,1-2H3,(H,16,17).
What are the key properties of methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate?
methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 290.71 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-3-methyl-1-benzofuran-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 155551479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).