4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid

C26H25N3O4 — CID 2121573

IUPAC4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1
InChIInChI=1S/C26H25N3O4/c1-19-12-13-23(33-19)26-21(18-29(27-26)22-10-6-3-7-11-22)17-28(24(30)14-15-25(31)32)16-20-8-4-2-5-9-20/h2-13,18H,14-17H2,1H3,(H,31,32)
InChIKeyAZNXRWDIHYSRRA-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.83
Rot. Bonds9

About 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid

4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid (PubChem CID 2121573) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
PubChem CID2121573
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1
InChIInChI=1S/C26H25N3O4/c1-19-12-13-23(33-19)26-21(18-29(27-26)22-10-6-3-7-11-22)17-28(24(30)14-15-25(31)32)16-20-8-4-2-5-9-20/h2-13,18H,14-17H2,1H3,(H,31,32)
InChIKeyAZNXRWDIHYSRRA-UHFFFAOYSA-N
XLogP4.83
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid (CID 2121573) is 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1.
What is the InChIKey of 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid?
The InChIKey is AZNXRWDIHYSRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-19-12-13-23(33-19)26-21(18-29(27-26)22-10-6-3-7-11-22)17-28(24(30)14-15-25(31)32)16-20-8-4-2-5-9-20/h2-13,18H,14-17H2,1H3,(H,31,32).
What are the key properties of 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid?
4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid has a molecular weight of 443.50 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 2121573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).