1-(4-chloro-1H-pyrazol-5-yl)ethanone

C5H5ClN2O — CID 90144779

IUPAC1-(4-chloro-1H-pyrazol-5-yl)ethanone
SMILESCC(=O)c1[nH]ncc1Cl
InChIInChI=1S/C5H5ClN2O/c1-3(9)5-4(6)2-7-8-5/h2H,1H3,(H,7,8)
InChIKeyAVXOKHGFPILSGQ-UHFFFAOYSA-N
MW144.56 g/mol
LogP1.27
Rot. Bonds1

About 1-(4-chloro-1H-pyrazol-5-yl)ethanone

1-(4-chloro-1H-pyrazol-5-yl)ethanone (PubChem CID 90144779) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-1H-pyrazol-5-yl)ethanone
PubChem CID90144779
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name1-(4-chloro-1H-pyrazol-5-yl)ethanone
SMILESCC(=O)c1[nH]ncc1Cl
InChIInChI=1S/C5H5ClN2O/c1-3(9)5-4(6)2-7-8-5/h2H,1H3,(H,7,8)
InChIKeyAVXOKHGFPILSGQ-UHFFFAOYSA-N
XLogP1.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-(4-chloro-1H-pyrazol-5-yl)ethanone (CID 90144779) is 1-(4-chloro-1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-(4-chloro-1H-pyrazol-5-yl)ethanone is CC(=O)c1[nH]ncc1Cl.
What is the InChIKey of 1-(4-chloro-1H-pyrazol-5-yl)ethanone?
The InChIKey is AVXOKHGFPILSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c1-3(9)5-4(6)2-7-8-5/h2H,1H3,(H,7,8).
What are the key properties of 1-(4-chloro-1H-pyrazol-5-yl)ethanone?
1-(4-chloro-1H-pyrazol-5-yl)ethanone has a molecular weight of 144.56 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 90144779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).