1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one

C21H21Cl2N3O2 — CID 155806395

IUPAC1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one
SMILESO=C(C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O)N1CCCCC1
InChIInChI=1S/C21H21Cl2N3O2/c22-15-6-4-8-17(12-15)25-14-19(20(27)24-10-2-1-3-11-24)21(28)26(25)18-9-5-7-16(23)13-18/h4-9,12-13,19H,1-3,10-11,14H2
InChIKeyNXDNUIDJFCRHPF-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.39
Rot. Bonds3

About 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one

1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one (PubChem CID 155806395) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one.

Molecular Properties

Compound Name1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one
PubChem CID155806395
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one
SMILESO=C(C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O)N1CCCCC1
InChIInChI=1S/C21H21Cl2N3O2/c22-15-6-4-8-17(12-15)25-14-19(20(27)24-10-2-1-3-11-24)21(28)26(25)18-9-5-7-16(23)13-18/h4-9,12-13,19H,1-3,10-11,14H2
InChIKeyNXDNUIDJFCRHPF-UHFFFAOYSA-N
XLogP4.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144
1,2-bis(3-chlorophenyl)-3-oxo-N-[3-(1H-pyrazol-4-yl)phenyl]pyrazolidine-4-carboxamide
CID 177381794
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
(3S)-1-(3-chlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 1258867
[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-cyclobutylmethanone
CID 113005178
1-(3-chlorophenyl)azonane
CID 145391535
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 55575327
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one?
The IUPAC name of 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one (CID 155806395) is 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one.
What is the SMILES notation for 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one?
The canonical SMILES for 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one is O=C(C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O)N1CCCCC1.
What is the InChIKey of 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one?
The InChIKey is NXDNUIDJFCRHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c22-15-6-4-8-17(12-15)25-14-19(20(27)24-10-2-1-3-11-24)21(28)26(25)18-9-5-7-16(23)13-18/h4-9,12-13,19H,1-3,10-11,14H2.
What are the key properties of 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one?
1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one has a molecular weight of 418.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-chlorophenyl)-4-(piperidine-1-carbonyl)pyrazolidin-3-one is sourced from PubChem (CID 155806395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).