4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid

C28H20N4O5 — CID 6148313

IUPAC4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H20N4O5/c29-16-20(27(33)30-22-9-6-18(7-10-22)28(34)35)14-21-17-32(23-4-2-1-3-5-23)31-26(21)19-8-11-24-25(15-19)37-13-12-36-24/h1-11,14-15,17H,12-13H2,(H,30,33)(H,34,35)/b20-14+
InChIKeyMEEUCEFKLFACSC-XSFVSMFZSA-N
MW492.49 g/mol
LogP4.55
Rot. Bonds6

About 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 6148313) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID6148313
Molecular FormulaC28H20N4O5
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H20N4O5/c29-16-20(27(33)30-22-9-6-18(7-10-22)28(34)35)14-21-17-32(23-4-2-1-3-5-23)31-26(21)19-8-11-24-25(15-19)37-13-12-36-24/h1-11,14-15,17H,12-13H2,(H,30,33)(H,34,35)/b20-14+
InChIKeyMEEUCEFKLFACSC-XSFVSMFZSA-N
XLogP4.55
TPSA126.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3888088
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 5217963
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2093139
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
CID 18829985
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
CID 2118965
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid (CID 6148313) is 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is MEEUCEFKLFACSC-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H20N4O5/c29-16-20(27(33)30-22-9-6-18(7-10-22)28(34)35)14-21-17-32(23-4-2-1-3-5-23)31-26(21)19-8-11-24-25(15-19)37-13-12-36-24/h1-11,14-15,17H,12-13H2,(H,30,33)(H,34,35)/b20-14+.
What are the key properties of 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 492.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6148313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).