benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate

C39H32N4O5 — CID 50885953

IUPACbenzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C39H32N4O5/c1-25-34(37(44)42(40-25)30-14-8-4-9-15-30)36(35-26(2)41-43(38(35)45)31-16-10-5-11-17-31)33-23-22-32(48-33)28-18-20-29(21-19-28)39(46)47-24-27-12-6-3-7-13-27/h3-23,36,40-41H,24H2,1-2H3
InChIKeyWTJXNQLKPXYVGM-UHFFFAOYSA-N
MW636.71 g/mol
LogP7.06
Rot. Bonds9

About benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate

benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate (PubChem CID 50885953) has the molecular formula C39H32N4O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
PubChem CID50885953
Molecular FormulaC39H32N4O5
Molecular Weight636.71 g/mol
Exact Mass636.24
IUPAC Namebenzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C39H32N4O5/c1-25-34(37(44)42(40-25)30-14-8-4-9-15-30)36(35-26(2)41-43(38(35)45)31-16-10-5-11-17-31)33-23-22-32(48-33)28-18-20-29(21-19-28)39(46)47-24-27-12-6-3-7-13-27/h3-23,36,40-41H,24H2,1-2H3
InChIKeyWTJXNQLKPXYVGM-UHFFFAOYSA-N
XLogP7.06
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 50886869
(2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 50886860
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[5-(4-chloro-3-ethoxycarbonylphenyl)furan-2-yl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888770
2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 3656976
benzyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17454076
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
benzyl benzoate
CID 2345
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
The IUPAC name of benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate (CID 50885953) is benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate.
What is the SMILES notation for benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
The canonical SMILES for benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
The InChIKey is WTJXNQLKPXYVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O5/c1-25-34(37(44)42(40-25)30-14-8-4-9-15-30)36(35-26(2)41-43(38(35)45)31-16-10-5-11-17-31)33-23-22-32(48-33)28-18-20-29(21-19-28)39(46)47-24-27-12-6-3-7-13-27/h3-23,36,40-41H,24H2,1-2H3.
What are the key properties of benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate has a molecular weight of 636.71 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50885953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).