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

C31H28N4O7 — CID 50887389

IUPAC3-[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
SMILESCCOc1ccc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)cc1
InChIInChI=1S/C31H28N4O7/c1-4-42-24-13-11-19(12-14-24)27(25-17(2)32-34(28(25)36)22-9-5-7-20(15-22)30(38)39)26-18(3)33-35(29(26)37)23-10-6-8-21(16-23)31(40)41/h5-16,27,32-33H,4H2,1-3H3,(H,38,39)(H,40,41)
InChIKeyFPPKCVWASNDBEM-UHFFFAOYSA-N
MW568.59 g/mol
LogP4.24
Rot. Bonds9

About 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

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 (PubChem CID 50887389) has the molecular formula C31H28N4O7 and a molecular weight of 568.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID50887389
Molecular FormulaC31H28N4O7
Molecular Weight568.59 g/mol
Exact Mass568.20
IUPAC Name3-[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
SMILESCCOc1ccc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)cc1
InChIInChI=1S/C31H28N4O7/c1-4-42-24-13-11-19(12-14-24)27(25-17(2)32-34(28(25)36)22-9-5-7-20(15-22)30(38)39)26-18(3)33-35(29(26)37)23-10-6-8-21(16-23)31(40)41/h5-16,27,32-33H,4H2,1-3H3,(H,38,39)(H,40,41)
InChIKeyFPPKCVWASNDBEM-UHFFFAOYSA-N
XLogP4.24
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888355
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]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888303
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-thiophen-2-ylmethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888580
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
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
4-[(3-chloro-4,5-diethoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50886727
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3512369
2-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]benzoic acid
CID 3656976
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-[(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-ethoxy-4-prop-2-enoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-3-methyl-2H-1,2-oxazol-5-one
CID 50887627

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C(c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)c2c(C)[nH]n(-c3cccc(C(=O)O)c3)c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FPPKCVWASNDBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O7/c1-4-42-24-13-11-19(12-14-24)27(25-17(2)32-34(28(25)36)22-9-5-7-20(15-22)30(38)39)26-18(3)33-35(29(26)37)23-10-6-8-21(16-23)31(40)41/h5-16,27,32-33H,4H2,1-3H3,(H,38,39)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 568.59 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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]-(4-ethoxyphenyl)methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 50887389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).