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

C21H20N4O5 — CID 3152845

IUPACmethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1
InChIInChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyXHCYOXYTVCQWBK-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.56
Rot. Bonds5

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

methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate (PubChem CID 3152845) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
PubChem CID3152845
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Namemethyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1
InChIInChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyXHCYOXYTVCQWBK-UHFFFAOYSA-N
XLogP2.56
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}-2-chlorobenzoic acid
CID 3155996
4-[[5-(3-Chlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 2929992
2-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
CID 3151563
4-[[5-(4-Fluorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3151564
4-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoic acid
CID 3152411
4,4'-{[5-(4-chlorophenyl)furan-2-yl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 3152412
methyl 4-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoate
CID 3152413
Methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 3155999
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate
CID 2913985
3-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
CID 3151565
4,4'-[(5-methylfuran-2-yl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2912963
ethyl 5-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}-2-chlorobenzoate
CID 2928012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate (CID 3152845) is methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)c1.
What is the InChIKey of methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The InChIKey is XHCYOXYTVCQWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate has a molecular weight of 408.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3152845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).