[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone

C21H24ClFN4O — CID 52986967

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone
SMILESO=C(C1CC(c2ccc(F)cc2)NN1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClFN4O/c22-17-5-1-15(2-6-17)14-26-9-11-27(12-10-26)21(28)20-13-19(24-25-20)16-3-7-18(23)8-4-16/h1-8,19-20,24-25H,9-14H2
InChIKeyRHBYGXNUVUCYAL-UHFFFAOYSA-N
MW402.90 g/mol
LogP2.73
Rot. Bonds4

About [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone (PubChem CID 52986967) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone
PubChem CID52986967
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone
SMILESO=C(C1CC(c2ccc(F)cc2)NN1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClFN4O/c22-17-5-1-15(2-6-17)14-26-9-11-27(12-10-26)21(28)20-13-19(24-25-20)16-3-7-18(23)8-4-16/h1-8,19-20,24-25H,9-14H2
InChIKeyRHBYGXNUVUCYAL-UHFFFAOYSA-N
XLogP2.73
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone (CID 52986967) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone is O=C(C1CC(c2ccc(F)cc2)NN1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone?
The InChIKey is RHBYGXNUVUCYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c22-17-5-1-15(2-6-17)14-26-9-11-27(12-10-26)21(28)20-13-19(24-25-20)16-3-7-18(23)8-4-16/h1-8,19-20,24-25H,9-14H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone has a molecular weight of 402.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)pyrazolidin-3-yl]methanone is sourced from PubChem (CID 52986967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).