(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one

C20H24ClN3O — CID 94616061

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC[C@H]1CCc1ccccc1
InChIInChI=1S/C20H24ClN3O/c1-15-18(20(21)23(2)22-15)12-13-19(25)24-14-6-9-17(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,12-13,17H,6,9-11,14H2,1-2H3/b13-12+/t17-/m0/s1
InChIKeyMEWNLPVDEORCSB-UJGDBWEASA-N
MW357.89 g/mol
LogP4.02
Rot. Bonds5

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 94616061) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID94616061
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC[C@H]1CCc1ccccc1
InChIInChI=1S/C20H24ClN3O/c1-15-18(20(21)23(2)22-15)12-13-19(25)24-14-6-9-17(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,12-13,17H,6,9-11,14H2,1-2H3/b13-12+/t17-/m0/s1
InChIKeyMEWNLPVDEORCSB-UJGDBWEASA-N
XLogP4.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.02
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

1-[2-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 71939418
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943940
1-[2-(aminomethyl)piperidin-1-yl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 126790036
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
(E)-1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 51075210
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[2-(furan-2-carbonyl)pyrazolidin-1-yl]prop-2-en-1-one
CID 6243234
N-benzyl-2-[4-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 30458912
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97119632
1-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-4-phenylpiperidine-4-carboxylic acid
CID 124697170
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(2-ethylpiperidin-1-yl)prop-2-en-1-one
CID 134028246
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
N-[3-[2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]pyrazolidin-1-yl]-3-oxopropyl]benzamide
CID 3763549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 94616061) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC[C@H]1CCc1ccccc1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MEWNLPVDEORCSB-UJGDBWEASA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-15-18(20(21)23(2)22-15)12-13-19(25)24-14-6-9-17(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,12-13,17H,6,9-11,14H2,1-2H3/b13-12+/t17-/m0/s1.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 357.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 94616061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).