(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C23H23N3O2 — CID 24513474

IUPAC(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O2/c1-28-21-12-10-19(11-13-21)22-8-5-15-25(22)23(27)14-9-18-16-24-26(17-18)20-6-3-2-4-7-20/h2-4,6-7,9-14,16-17,22H,5,8,15H2,1H3/b14-9+
InChIKeyFETGGMGIZWFRMG-NTEUORMPSA-N
MW373.46 g/mol
LogP4.26
Rot. Bonds5

About (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 24513474) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID24513474
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O2/c1-28-21-12-10-19(11-13-21)22-8-5-15-25(22)23(27)14-9-18-16-24-26(17-18)20-6-3-2-4-7-20/h2-4,6-7,9-14,16-17,22H,5,8,15H2,1H3/b14-9+
InChIKeyFETGGMGIZWFRMG-NTEUORMPSA-N
XLogP4.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9466578
N-[[1-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073373
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
CID 166416164

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 24513474) is (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(C2CCCN2C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FETGGMGIZWFRMG-NTEUORMPSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-28-21-12-10-19(11-13-21)22-8-5-15-25(22)23(27)14-9-18-16-24-26(17-18)20-6-3-2-4-7-20/h2-4,6-7,9-14,16-17,22H,5,8,15H2,1H3/b14-9+.
What are the key properties of (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 373.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 24513474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).