methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate

C21H19ClN4O5 — CID 3152849

IUPACmethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)ccc1Cl
InChIInChI=1S/C21H19ClN4O5/c1-9-16(19(27)25-23-9)18(17-10(2)24-26-20(17)28)15-7-6-14(31-15)11-4-5-13(22)12(8-11)21(29)30-3/h4-8,18H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyGMZAFLCFEWXJDV-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.22
Rot. Bonds5

About methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate

methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 3152849) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID3152849
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Namemethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)ccc1Cl
InChIInChI=1S/C21H19ClN4O5/c1-9-16(19(27)25-23-9)18(17-10(2)24-26-20(17)28)15-7-6-14(31-15)11-4-5-13(22)12(8-11)21(29)30-3/h4-8,18H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyGMZAFLCFEWXJDV-UHFFFAOYSA-N
XLogP3.22
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate (CID 3152849) is methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate is COC(=O)c1cc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)ccc1Cl.
What is the InChIKey of methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is GMZAFLCFEWXJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-9-16(19(27)25-23-9)18(17-10(2)24-26-20(17)28)15-7-6-14(31-15)11-4-5-13(22)12(8-11)21(29)30-3/h4-8,18H,1-3H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 442.86 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 3152849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).