1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone

C16H19ClN4O — CID 134819955

IUPAC1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C16H19ClN4O/c1-13(22)20-8-6-19(7-9-20)11-14-10-18-21(12-14)16-4-2-15(17)3-5-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyQHKXDHJQHJXHGV-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.19
Rot. Bonds3

About 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 134819955) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID134819955
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C16H19ClN4O/c1-13(22)20-8-6-19(7-9-20)11-14-10-18-21(12-14)16-4-2-15(17)3-5-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyQHKXDHJQHJXHGV-UHFFFAOYSA-N
XLogP2.19
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone (CID 134819955) is 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QHKXDHJQHJXHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-13(22)20-8-6-19(7-9-20)11-14-10-18-21(12-14)16-4-2-15(17)3-5-16/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 318.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134819955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).