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

C28H31ClN4O2 — CID 67314679

IUPAC[1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
SMILESCc1nn(-c2cccc(C=Cc3ccc(Cl)cc3)c2)c(C)c1C(=O)N1CCC(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
InChIKeyVIMRTJGGDDMLEQ-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.86
Rot. Bonds5

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

[1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 67314679) has the molecular formula C28H31ClN4O2 and a molecular weight of 491.04 g/mol. Its IUPAC name is [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
PubChem CID67314679
Molecular FormulaC28H31ClN4O2
Molecular Weight491.04 g/mol
Exact Mass490.21
IUPAC Name[1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
SMILESCc1nn(-c2cccc(C=Cc3ccc(Cl)cc3)c2)c(C)c1C(=O)N1CCC(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
InChIKeyVIMRTJGGDDMLEQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone (CID 67314679) is [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone is Cc1nn(-c2cccc(C=Cc3ccc(Cl)cc3)c2)c(C)c1C(=O)N1CCC(N2CCOCC2)C1.
What is the InChIKey of [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is VIMRTJGGDDMLEQ-UHFFFAOYSA-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.
What are the key properties of [1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone?
[1-[3-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(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-[2-(4-chlorophenyl)ethenyl]phenyl]-3,5-dimethylpyrazol-4-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67314679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).