3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C38H34N4O8 — CID 50888303

IUPAC3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCOc1cc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)ccc1OCCc1ccccc1
InChIInChI=1S/C38H34N4O8/c1-22-32(35(43)41(39-22)28-13-7-11-26(19-28)37(45)46)34(33-23(2)40-42(36(33)44)29-14-8-12-27(20-29)38(47)48)25-15-16-30(31(21-25)49-3)50-18-17-24-9-5-4-6-10-24/h4-16,19-21,34,39-40H,17-18H2,1-3H3,(H,45,46)(H,47,48)
InChIKeyZUHOVDBWMPLHNG-UHFFFAOYSA-N
MW674.71 g/mol
LogP5.47
Rot. Bonds12

About 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 50888303) has the molecular formula C38H34N4O8 and a molecular weight of 674.71 g/mol. Its IUPAC name is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID50888303
Molecular FormulaC38H34N4O8
Molecular Weight674.71 g/mol
Exact Mass674.24
IUPAC Name3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCOc1cc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)ccc1OCCc1ccccc1
InChIInChI=1S/C38H34N4O8/c1-22-32(35(43)41(39-22)28-13-7-11-26(19-28)37(45)46)34(33-23(2)40-42(36(33)44)29-14-8-12-27(20-29)38(47)48)25-15-16-30(31(21-25)49-3)50-18-17-24-9-5-4-6-10-24/h4-16,19-21,34,39-40H,17-18H2,1-3H3,(H,45,46)(H,47,48)
InChIKeyZUHOVDBWMPLHNG-UHFFFAOYSA-N
XLogP5.47
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid with MolForge

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Related Compounds

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-hydroxy-3-methoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50884995
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-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 4559759
2-(2-chlorophenyl)-4-[[2-(2-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 50888957
4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884711
2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19580233
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
4-[[3-ethoxy-4-(2-phenylethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 50887345
4-[(5-bromo-2-propoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962672
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 50888303) is 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is COc1cc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)ccc1OCCc1ccccc1.
What is the InChIKey of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is ZUHOVDBWMPLHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O8/c1-22-32(35(43)41(39-22)28-13-7-11-26(19-28)37(45)46)34(33-23(2)40-42(36(33)44)29-14-8-12-27(20-29)38(47)48)25-15-16-30(31(21-25)49-3)50-18-17-24-9-5-4-6-10-24/h4-16,19-21,34,39-40H,17-18H2,1-3H3,(H,45,46)(H,47,48).
What are the key properties of 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 674.71 g/mol, XLogP of 5.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 50888303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).