4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid

C26H21N3O4 — CID 2173003

IUPAC4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H21N3O4/c1-33-23-14-9-18(10-15-23)25-20(17-29(28-25)22-5-3-2-4-6-22)11-16-24(30)27-21-12-7-19(8-13-21)26(31)32/h2-17H,1H3,(H,27,30)(H,31,32)/b16-11-
InChIKeyZLUGVWADQQLGMY-WJDWOHSUSA-N
MW439.47 g/mol
LogP4.90
Rot. Bonds7

About 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 2173003) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID2173003
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H21N3O4/c1-33-23-14-9-18(10-15-23)25-20(17-29(28-25)22-5-3-2-4-6-22)11-16-24(30)27-21-12-7-19(8-13-21)26(31)32/h2-17H,1H3,(H,27,30)(H,31,32)/b16-11-
InChIKeyZLUGVWADQQLGMY-WJDWOHSUSA-N
XLogP4.90
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid (CID 2173003) is 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is ZLUGVWADQQLGMY-WJDWOHSUSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-33-23-14-9-18(10-15-23)25-20(17-29(28-25)22-5-3-2-4-6-22)11-16-24(30)27-21-12-7-19(8-13-21)26(31)32/h2-17H,1H3,(H,27,30)(H,31,32)/b16-11-.
What are the key properties of 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2173003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).