3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C25H17N3O4 — CID 1289171

IUPAC3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1
InChIInChI=1S/C25H17N3O4/c29-24(26-18-9-6-8-17(13-18)25(30)31)20-15-28(19-10-2-1-3-11-19)27-23(20)22-14-16-7-4-5-12-21(16)32-22/h1-15H,(H,26,29)(H,30,31)
InChIKeySKSDBNFSBXOZKS-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.24
Rot. Bonds5

About 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 1289171) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID1289171
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1
InChIInChI=1S/C25H17N3O4/c29-24(26-18-9-6-8-17(13-18)25(30)31)20-15-28(19-10-2-1-3-11-19)27-23(20)22-14-16-7-4-5-12-21(16)32-22/h1-15H,(H,26,29)(H,30,31)
InChIKeySKSDBNFSBXOZKS-UHFFFAOYSA-N
XLogP5.24
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 1289171) is 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1.
What is the InChIKey of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is SKSDBNFSBXOZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c29-24(26-18-9-6-8-17(13-18)25(30)31)20-15-28(19-10-2-1-3-11-19)27-23(20)22-14-16-7-4-5-12-21(16)32-22/h1-15H,(H,26,29)(H,30,31).
What are the key properties of 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 423.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzofuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1289171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).