(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one

C21H23N3O2 — CID 9211327

IUPAC(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2cccc(O)c2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C21H23N3O2/c1-14(2)24-21(10-11-22-24)23-15(3)12-17(16(23)4)8-9-20(26)18-6-5-7-19(25)13-18/h5-14,25H,1-4H3/b9-8+
InChIKeyOUUGPLDFMRSOTF-CMDGGOBGSA-N
MW349.43 g/mol
LogP4.47
Rot. Bonds5

About (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 9211327) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID9211327
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2cccc(O)c2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C21H23N3O2/c1-14(2)24-21(10-11-22-24)23-15(3)12-17(16(23)4)8-9-20(26)18-6-5-7-19(25)13-18/h5-14,25H,1-4H3/b9-8+
InChIKeyOUUGPLDFMRSOTF-CMDGGOBGSA-N
XLogP4.47
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.47
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)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 24655017
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994488
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8994501
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652561
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187595
5-[2,5-dimethyl-3-[(E)-2-(4-nitrophenyl)sulfonylethenyl]pyrrol-1-yl]-1-propan-2-ylpyrazole
CID 9036331
N-cyclopropyl-N'-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9352763
(5E)-5-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654953
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-ethylprop-2-enamide
CID 154774772
(E)-2-cyano-N-cyclopropyl-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9187527
N-[3-[(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 9185870
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one (CID 9211327) is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2cccc(O)c2)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is OUUGPLDFMRSOTF-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)24-21(10-11-22-24)23-15(3)12-17(16(23)4)8-9-20(26)18-6-5-7-19(25)13-18/h5-14,25H,1-4H3/b9-8+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 349.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9211327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).