3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one

C12H8Cl2N2O — CID 609032

IUPAC3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)n1cccn1
InChIInChI=1S/C12H8Cl2N2O/c13-10-3-1-4-11(14)9(10)5-6-12(17)16-8-2-7-15-16/h1-8H
InChIKeyKDLGHVSTWMULOV-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.54
Rot. Bonds2

About 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one

3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one (PubChem CID 609032) has the molecular formula C12H8Cl2N2O and a molecular weight of 267.12 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one
PubChem CID609032
Molecular FormulaC12H8Cl2N2O
Molecular Weight267.12 g/mol
Exact Mass266.00
IUPAC Name3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)n1cccn1
InChIInChI=1S/C12H8Cl2N2O/c13-10-3-1-4-11(14)9(10)5-6-12(17)16-8-2-7-15-16/h1-8H
InChIKeyKDLGHVSTWMULOV-UHFFFAOYSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one (CID 609032) is 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one is O=C(C=Cc1c(Cl)cccc1Cl)n1cccn1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
The InChIKey is KDLGHVSTWMULOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O/c13-10-3-1-4-11(14)9(10)5-6-12(17)16-8-2-7-15-16/h1-8H.
What are the key properties of 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one?
3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one has a molecular weight of 267.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-pyrazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 609032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).