4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid

C25H19N3O3 — CID 2360654

IUPAC4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19N3O3/c29-23(26-21-14-11-19(12-15-21)25(30)31)16-13-20-17-28(22-9-5-2-6-10-22)27-24(20)18-7-3-1-4-8-18/h1-17H,(H,26,29)(H,30,31)/b16-13+
InChIKeyXLCROLXGEYCWIP-DTQAZKPQSA-N
MW409.45 g/mol
LogP4.89
Rot. Bonds6

About 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2360654) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID2360654
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19N3O3/c29-23(26-21-14-11-19(12-15-21)25(30)31)16-13-20-17-28(22-9-5-2-6-10-22)27-24(20)18-7-3-1-4-8-18/h1-17H,(H,26,29)(H,30,31)/b16-13+
InChIKeyXLCROLXGEYCWIP-DTQAZKPQSA-N
XLogP4.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid (CID 2360654) is 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is XLCROLXGEYCWIP-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-23(26-21-14-11-19(12-15-21)25(30)31)16-13-20-17-28(22-9-5-2-6-10-22)27-24(20)18-7-3-1-4-8-18/h1-17H,(H,26,29)(H,30,31)/b16-13+.
What are the key properties of 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 409.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2360654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).