1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C21H27N3O — CID 71939418

IUPAC1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CCCC1CCc1ccccc1
InChIInChI=1S/C21H27N3O/c1-16-20(17(2)23(3)22-16)13-14-21(25)24-15-7-10-19(24)12-11-18-8-5-4-6-9-18/h4-6,8-9,13-14,19H,7,10-12,15H2,1-3H3
InChIKeyZLIJIZQLBJQYKD-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 71939418) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID71939418
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1C=CC(=O)N1CCCC1CCc1ccccc1
InChIInChI=1S/C21H27N3O/c1-16-20(17(2)23(3)22-16)13-14-21(25)24-15-7-10-19(24)12-11-18-8-5-4-6-9-18/h4-6,8-9,13-14,19H,7,10-12,15H2,1-3H3
InChIKeyZLIJIZQLBJQYKD-UHFFFAOYSA-N
XLogP3.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 94616061
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
methyl 1-[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410279
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 134028246
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 71939418) is 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1C=CC(=O)N1CCCC1CCc1ccccc1.
What is the InChIKey of 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZLIJIZQLBJQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-20(17(2)23(3)22-16)13-14-21(25)24-15-7-10-19(24)12-11-18-8-5-4-6-9-18/h4-6,8-9,13-14,19H,7,10-12,15H2,1-3H3.
What are the key properties of 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 337.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 71939418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).