[1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone

C28H31ClN4O2 — CID 67314676

IUPAC[1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESCc1nn(-c2cccc(/C=C/c3ccc(Cl)cc3)c2)c(C)c1C(=O)N1CC[C@@H](N2CCOCC2)C1
InChIInChI=1S/C28H31ClN4O2/c1-20-27(28(34)32-13-12-26(19-32)31-14-16-35-17-15-31)21(2)33(30-20)25-5-3-4-23(18-25)7-6-22-8-10-24(29)11-9-22/h3-11,18,26H,12-17,19H2,1-2H3/b7-6+/t26-/m1/s1
InChIKeyVIMRTJGGDDMLEQ-HFPKFUSDSA-N
MW491.04 g/mol
LogP4.86
Rot. Bonds5

About [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone

[1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 67314676) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
PubChem CID67314676
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name[1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESCc1nn(-c2cccc(/C=C/c3ccc(Cl)cc3)c2)c(C)c1C(=O)N1CC[C@@H](N2CCOCC2)C1
InChIInChI=1S/C28H31ClN4O2/c1-20-27(28(34)32-13-12-26(19-32)31-14-16-35-17-15-31)21(2)33(30-20)25-5-3-4-23(18-25)7-6-22-8-10-24(29)11-9-22/h3-11,18,26H,12-17,19H2,1-2H3/b7-6+/t26-/m1/s1
InChIKeyVIMRTJGGDDMLEQ-HFPKFUSDSA-N
XLogP4.86
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 67314679
[1-(3-hydroxyphenyl)-3,5-dimethylpyrazol-4-yl]-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]methanone
CID 71040672
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 45237197
(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997379
(2-hydroxy-3-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63527838
(5-amino-2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63168260
(2,6-dichloro-3-pyridinyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 106993823
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538582
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
[1-(3-hydroxyphenyl)-3,5-dimethylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 71040668

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone (CID 67314676) is [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone is Cc1nn(-c2cccc(/C=C/c3ccc(Cl)cc3)c2)c(C)c1C(=O)N1CC[C@@H](N2CCOCC2)C1.
What is the InChIKey of [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is VIMRTJGGDDMLEQ-HFPKFUSDSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-20-27(28(34)32-13-12-26(19-32)31-14-16-35-17-15-31)21(2)33(30-20)25-5-3-4-23(18-25)7-6-22-8-10-24(29)11-9-22/h3-11,18,26H,12-17,19H2,1-2H3/b7-6+/t26-/m1/s1.
What are the key properties of [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?
[1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 491.04 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67314676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).