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

C25H25N3O4 — CID 86766358

IUPAC2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H25N3O4/c1-3-20-19(14-24(29)30)21(4-2)28(27-20)15-16-9-11-18(12-10-16)26-25(31)23-13-17-7-5-6-8-22(17)32-23/h5-13H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyUBDHYVSMQSRJBB-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.68
Rot. Bonds8

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

2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 86766358) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID86766358
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H25N3O4/c1-3-20-19(14-24(29)30)21(4-2)28(27-20)15-16-9-11-18(12-10-16)26-25(31)23-13-17-7-5-6-8-22(17)32-23/h5-13H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyUBDHYVSMQSRJBB-UHFFFAOYSA-N
XLogP4.68
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 86766358) is 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4o3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is UBDHYVSMQSRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-20-19(14-24(29)30)21(4-2)28(27-20)15-16-9-11-18(12-10-16)26-25(31)23-13-17-7-5-6-8-22(17)32-23/h5-13H,3-4,14-15H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1-benzofuran-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).