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

C31H23Cl2N3O6 — CID 118735634

IUPAC5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)o2)cc1)Cc1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C31H23Cl2N3O6/c1-18(37)35(16-19-5-7-21(8-6-19)28-11-12-29(42-28)31(40)41)17-20-3-2-4-22(13-20)27-15-26(30(38)39)34-36(27)23-9-10-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)
InChIKeyLEMMOMGQSFEWKD-UHFFFAOYSA-N
MW604.45 g/mol
LogP7.05
Rot. Bonds9

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

5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 118735634) has the molecular formula C31H23Cl2N3O6 and a molecular weight of 604.45 g/mol. Its IUPAC name is 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID118735634
Molecular FormulaC31H23Cl2N3O6
Molecular Weight604.45 g/mol
Exact Mass603.10
IUPAC Name5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESCC(=O)N(Cc1ccc(-c2ccc(C(=O)O)o2)cc1)Cc1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C31H23Cl2N3O6/c1-18(37)35(16-19-5-7-21(8-6-19)28-11-12-29(42-28)31(40)41)17-20-3-2-4-22(13-20)27-15-26(30(38)39)34-36(27)23-9-10-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)
InChIKeyLEMMOMGQSFEWKD-UHFFFAOYSA-N
XLogP7.05
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.45
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 118735634) is 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is CC(=O)N(Cc1ccc(-c2ccc(C(=O)O)o2)cc1)Cc1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is LEMMOMGQSFEWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O6/c1-18(37)35(16-19-5-7-21(8-6-19)28-11-12-29(42-28)31(40)41)17-20-3-2-4-22(13-20)27-15-26(30(38)39)34-36(27)23-9-10-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 604.45 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[acetyl-[[4-(5-carboxyfuran-2-yl)phenyl]methyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118735634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).