5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid

C23H16N2O4 — CID 9034624

IUPAC5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C23H16N2O4/c26-20(11-6-16-14-24-25(15-16)19-4-2-1-3-5-19)17-7-9-18(10-8-17)21-12-13-22(29-21)23(27)28/h1-15H,(H,27,28)/b11-6+
InChIKeyXKAMBHLEZGIDQH-IZZDOVSWSA-N
MW384.39 g/mol
LogP4.73
Rot. Bonds6

About 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid

5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid (PubChem CID 9034624) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid
PubChem CID9034624
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C23H16N2O4/c26-20(11-6-16-14-24-25(15-16)19-4-2-1-3-5-19)17-7-9-18(10-8-17)21-12-13-22(29-21)23(27)28/h1-15H,(H,27,28)/b11-6+
InChIKeyXKAMBHLEZGIDQH-IZZDOVSWSA-N
XLogP4.73
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830
5-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]furan-2-carboxylic acid
CID 34046595
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685
(E)-1-(3-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9033178
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
N,N-dimethyl-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 9033760
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 34047124
(E)-1-(1H-indol-3-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 78874032
5-[4-(3-hydroxyprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169454193
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
4-fluoro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8870842

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid (CID 9034624) is 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid is O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid?
The InChIKey is XKAMBHLEZGIDQH-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-20(11-6-16-14-24-25(15-16)19-4-2-1-3-5-19)17-7-9-18(10-8-17)21-12-13-22(29-21)23(27)28/h1-15H,(H,27,28)/b11-6+.
What are the key properties of 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid?
5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 9034624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).