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

C21H18Cl3N3O2 — CID 142988542

IUPAC1-[5-(4-chlorophenyl)-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(Cl)cc2)=N1
InChIInChI=1S/C21H18Cl3N3O2/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/h3-8,10,18H,1-2,9,11-12H2
InChIKeyKSPGTNTYMWJHCH-UHFFFAOYSA-N
MW450.75 g/mol
LogP4.43
Rot. Bonds4

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

1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one (PubChem CID 142988542) has the molecular formula C21H18Cl3N3O2 and a molecular weight of 450.75 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
PubChem CID142988542
Molecular FormulaC21H18Cl3N3O2
Molecular Weight450.75 g/mol
Exact Mass449.05
IUPAC Name1-[5-(4-chlorophenyl)-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(Cl)cc2)=N1
InChIInChI=1S/C21H18Cl3N3O2/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/h3-8,10,18H,1-2,9,11-12H2
InChIKeyKSPGTNTYMWJHCH-UHFFFAOYSA-N
XLogP4.43
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one (CID 142988542) is 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-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(Cl)cc2)=N1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
The InChIKey is KSPGTNTYMWJHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O2/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/h3-8,10,18H,1-2,9,11-12H2.
What are the key properties of 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one?
1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one has a molecular weight of 450.75 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 142988542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).