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

C22H22N4O5 — CID 3152850

IUPACethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1
InChIInChI=1S/C22H22N4O5/c1-4-30-22(29)14-7-5-6-13(10-14)15-8-9-16(31-15)19(17-11(2)23-25-20(17)27)18-12(3)24-26-21(18)28/h5-10,19H,4H2,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyUSYYNNJRLKEMQV-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.95
Rot. Bonds6

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

ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate (PubChem CID 3152850) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
PubChem CID3152850
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1
InChIInChI=1S/C22H22N4O5/c1-4-30-22(29)14-7-5-6-13(10-14)15-8-9-16(31-15)19(17-11(2)23-25-20(17)27)18-12(3)24-26-21(18)28/h5-10,19H,4H2,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyUSYYNNJRLKEMQV-UHFFFAOYSA-N
XLogP2.95
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate (CID 3152850) is ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1.
What is the InChIKey of ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The InChIKey is USYYNNJRLKEMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-4-30-22(29)14-7-5-6-13(10-14)15-8-9-16(31-15)19(17-11(2)23-25-20(17)27)18-12(3)24-26-21(18)28/h5-10,19H,4H2,1-3H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate has a molecular weight of 422.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3152850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).