2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C25H24ClN3O4 — CID 86766353

IUPAC2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H24ClN3O4/c1-3-20-19(13-24(30)31)21(4-2)29(28-20)14-15-5-8-18(9-6-15)27-25(32)23-12-16-11-17(26)7-10-22(16)33-23/h5-12H,3-4,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyOCIMRIZREBTKBR-UHFFFAOYSA-N
MW465.94 g/mol
LogP5.34
Rot. Bonds8

About 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 86766353) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID86766353
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H24ClN3O4/c1-3-20-19(13-24(30)31)21(4-2)29(28-20)14-15-5-8-18(9-6-15)27-25(32)23-12-16-11-17(26)7-10-22(16)33-23/h5-12H,3-4,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyOCIMRIZREBTKBR-UHFFFAOYSA-N
XLogP5.34
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.94
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 86766353) is 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is OCIMRIZREBTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-3-20-19(13-24(30)31)21(4-2)29(28-20)14-15-5-8-18(9-6-15)27-25(32)23-12-16-11-17(26)7-10-22(16)33-23/h5-12H,3-4,13-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 465.94 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).