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

C39H32N4O5 — CID 50886869

IUPACbenzyl 3-[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(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C39H32N4O5/c1-25-34(37(44)42(40-25)30-17-8-4-9-18-30)36(35-26(2)41-43(38(35)45)31-19-10-5-11-20-31)33-22-21-32(48-33)28-15-12-16-29(23-28)39(46)47-24-27-13-6-3-7-14-27/h3-23,36,40-41H,24H2,1-2H3
InChIKeyRORKFVOZTRPVEC-UHFFFAOYSA-N
MW636.71 g/mol
LogP7.06
Rot. Bonds9

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

benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate (PubChem CID 50886869) has the molecular formula C39H32N4O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
PubChem CID50886869
Molecular FormulaC39H32N4O5
Molecular Weight636.71 g/mol
Exact Mass636.24
IUPAC Namebenzyl 3-[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(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C39H32N4O5/c1-25-34(37(44)42(40-25)30-17-8-4-9-18-30)36(35-26(2)41-43(38(35)45)31-19-10-5-11-20-31)33-22-21-32(48-33)28-15-12-16-29(23-28)39(46)47-24-27-13-6-3-7-14-27/h3-23,36,40-41H,24H2,1-2H3
InChIKeyRORKFVOZTRPVEC-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 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 50885953
(2-chlorophenyl)methyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 50886860
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-2-phenyl-1H-pyrazol-3-one
CID 50885139
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
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
5-(3-propoxycarbonylphenyl)furan-2-carboxylic acid
CID 17274125
(4-bromophenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
CID 2213747
2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 3656976
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50887389
3-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,6-dihydropyrimidin-3-yl]propanoic acid
CID 118726054

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
The IUPAC name of benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate (CID 50886869) is benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate.
What is the SMILES notation for benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
The canonical SMILES for benzyl 3-[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(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
The InChIKey is RORKFVOZTRPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N4O5/c1-25-34(37(44)42(40-25)30-17-8-4-9-18-30)36(35-26(2)41-43(38(35)45)31-19-10-5-11-20-31)33-22-21-32(48-33)28-15-12-16-29(23-28)39(46)47-24-27-13-6-3-7-14-27/h3-23,36,40-41H,24H2,1-2H3.
What are the key properties of benzyl 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate?
benzyl 3-[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 3-[5-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).