1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one

C21H24BrCl2N3O2 — CID 142988435

IUPAC1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CC(N2CCCC2=O)C(C2CCC(Br)CC2)=N1
InChIInChI=1S/C21H24BrCl2N3O2/c22-15-6-4-14(5-7-15)21-18(26-9-1-2-19(26)28)12-27(25-21)20(29)11-13-3-8-16(23)17(24)10-13/h3,8,10,14-15,18H,1-2,4-7,9,11-12H2
InChIKeyCSHGHZOYQKPHBX-UHFFFAOYSA-N
MW501.25 g/mol
LogP4.68
Rot. Bonds4

About 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one

1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one (PubChem CID 142988435) has the molecular formula C21H24BrCl2N3O2 and a molecular weight of 501.25 g/mol. Its IUPAC name is 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
PubChem CID142988435
Molecular FormulaC21H24BrCl2N3O2
Molecular Weight501.25 g/mol
Exact Mass499.04
IUPAC Name1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CC(N2CCCC2=O)C(C2CCC(Br)CC2)=N1
InChIInChI=1S/C21H24BrCl2N3O2/c22-15-6-4-14(5-7-15)21-18(26-9-1-2-19(26)28)12-27(25-21)20(29)11-13-3-8-16(23)17(24)10-13/h3,8,10,14-15,18H,1-2,4-7,9,11-12H2
InChIKeyCSHGHZOYQKPHBX-UHFFFAOYSA-N
XLogP4.68
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.25
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one (CID 142988435) is 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one is O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(N2CCCC2=O)C(C2CCC(Br)CC2)=N1.
What is the InChIKey of 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is CSHGHZOYQKPHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2N3O2/c22-15-6-4-14(5-7-15)21-18(26-9-1-2-19(26)28)12-27(25-21)20(29)11-13-3-8-16(23)17(24)10-13/h3,8,10,14-15,18H,1-2,4-7,9,11-12H2.
What are the key properties of 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 501.25 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromocyclohexyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 142988435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).