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

C20H15ClN2O3 — CID 155519546

IUPACmethyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2oc3ccc(Cl)cc3c2C)n(-c2ccccc2)n1
InChIInChI=1S/C20H15ClN2O3/c1-12-15-10-13(21)8-9-18(15)26-19(12)17-11-16(20(24)25-2)22-23(17)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyYVXNVQFCRQMSAX-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.03
Rot. Bonds3

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

methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate (PubChem CID 155519546) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate
PubChem CID155519546
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Namemethyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2oc3ccc(Cl)cc3c2C)n(-c2ccccc2)n1
InChIInChI=1S/C20H15ClN2O3/c1-12-15-10-13(21)8-9-18(15)26-19(12)17-11-16(20(24)25-2)22-23(17)14-6-4-3-5-7-14/h3-11H,1-2H3
InChIKeyYVXNVQFCRQMSAX-UHFFFAOYSA-N
XLogP5.03
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate (CID 155519546) is methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(-c2oc3ccc(Cl)cc3c2C)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is YVXNVQFCRQMSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-12-15-10-13(21)8-9-18(15)26-19(12)17-11-16(20(24)25-2)22-23(17)14-6-4-3-5-7-14/h3-11H,1-2H3.
What are the key properties of methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate?
methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-3-methyl-1-benzofuran-2-yl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 155519546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).