[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone

C17H19ClF2N4O2 — CID 46957521

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1C(F)F)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClF2N4O2/c18-13-1-3-14(4-2-13)26-12-11-22-7-9-23(10-8-22)16(25)15-5-6-21-24(15)17(19)20/h1-6,17H,7-12H2
InChIKeyZFXZVZSXFJXOIG-UHFFFAOYSA-N
MW384.81 g/mol
LogP2.77
Rot. Bonds6

About [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone (PubChem CID 46957521) has the molecular formula C17H19ClF2N4O2 and a molecular weight of 384.81 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
PubChem CID46957521
Molecular FormulaC17H19ClF2N4O2
Molecular Weight384.81 g/mol
Exact Mass384.12
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccnn1C(F)F)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClF2N4O2/c18-13-1-3-14(4-2-13)26-12-11-22-7-9-23(10-8-22)16(25)15-5-6-21-24(15)17(19)20/h1-6,17H,7-12H2
InChIKeyZFXZVZSXFJXOIG-UHFFFAOYSA-N
XLogP2.77
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone (CID 46957521) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone is O=C(c1ccnn1C(F)F)N1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is ZFXZVZSXFJXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O2/c18-13-1-3-14(4-2-13)26-12-11-22-7-9-23(10-8-22)16(25)15-5-6-21-24(15)17(19)20/h1-6,17H,7-12H2.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 384.81 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 46957521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).