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

C21H20N4O5 — CID 3155999

IUPACmethyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1
InChIInChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-9-8-14(30-15)12-6-4-5-7-13(12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyHHJADECMSYMEIJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.56
Rot. Bonds5

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

methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate (PubChem CID 3155999) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
PubChem CID3155999
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Namemethyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1
InChIInChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-9-8-14(30-15)12-6-4-5-7-13(12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyHHJADECMSYMEIJ-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 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

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
3-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester
CID 3152845
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
3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 2-fluorobenzoate
CID 3937041
4,4'-(2-furylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2911924

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate (CID 3155999) is methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)o1.
What is the InChIKey of methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
The InChIKey is HHJADECMSYMEIJ-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)15-9-8-14(30-15)12-6-4-5-7-13(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 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate?
methyl 2-[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 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3155999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).