5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C29H18Cl3N3O6 — CID 72734893

IUPAC5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40)
InChIKeyKMDVWGXHTUXJOW-UHFFFAOYSA-N
MW610.84 g/mol
LogP7.09
Rot. Bonds8

About 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 72734893) has the molecular formula C29H18Cl3N3O6 and a molecular weight of 610.84 g/mol. Its IUPAC name is 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID72734893
Molecular FormulaC29H18Cl3N3O6
Molecular Weight610.84 g/mol
Exact Mass609.03
IUPAC Name5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40)
InChIKeyKMDVWGXHTUXJOW-UHFFFAOYSA-N
XLogP7.09
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-{4-[({[4-(5-Carboxyfuran-2-Yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 86278042
5-(4-{[6-(5-Carboxyfuran-2-Yl)-1-Thioxo-3,4-Dihydroisoquinolin-2(1h)-Yl]methyl}phenyl)-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 118735639
5-[3-Chloro-4-({4-[1-(3,4-Dichlorophenyl)-1h-Pyrazol-5-Yl]benzyl}carbamothioyl)phenyl]furan-2-Carboxylic Acid
CID 72193916
5-{4-[({[4-(5-Carboxyfuran-2-Yl)-2-Chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 72551604
5-(4-{[4-(5-Carboxyfuran-2-Yl)benzyl]carbamothioyl}phenyl)-1-(3,4-Dichlorophenyl)-1h-Pyrazole-3-Carboxylic Acid
CID 86278040
5-[4-[[4-(5-Carboxyfuran-2-yl)-2-chlorophenyl]methylcarbamothioyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735638
1-(3,4-Dichlorophenyl)-5-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]pyrazole-3-carboxylic acid
CID 118735624
1-(3,4-Dichlorophenyl)-5-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 118735626
5-[3-[[[4-(5-Carboxyfuran-2-yl)phenyl]methylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735633
5-[3-[[Acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735634
5-[3-[[4-(5-Carboxyfuran-2-yl)phenyl]methylcarbamoyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735635
5-[4-[[3-(5-Carboxyfuran-2-yl)phenyl]methylcarbamothioyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 118735636

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 72734893) is 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(CNC(=O)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is KMDVWGXHTUXJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40).
What are the key properties of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 610.84 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 72734893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).