2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

C16H20ClN5O — CID 21071057

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccncc3)CC2)c(C)c1Cl
InChIInChI=1S/C16H20ClN5O/c1-12-16(17)13(2)22(19-12)11-15(23)21-9-7-20(8-10-21)14-3-5-18-6-4-14/h3-6H,7-11H2,1-2H3
InChIKeyJTDUXNCRMBENOK-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.90
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (PubChem CID 21071057) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
PubChem CID21071057
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ccncc3)CC2)c(C)c1Cl
InChIInChI=1S/C16H20ClN5O/c1-12-16(17)13(2)22(19-12)11-15(23)21-9-7-20(8-10-21)14-3-5-18-6-4-14/h3-6H,7-11H2,1-2H3
InChIKeyJTDUXNCRMBENOK-UHFFFAOYSA-N
XLogP1.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone (CID 21071057) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(c3ccncc3)CC2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is JTDUXNCRMBENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-12-16(17)13(2)22(19-12)11-15(23)21-9-7-20(8-10-21)14-3-5-18-6-4-14/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 333.82 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 21071057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).