2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one

C14H13Cl2N3O — CID 70207812

IUPAC2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)n1cccn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3O/c1-18(2)9-12(14(20)19-7-3-6-17-19)11-5-4-10(15)8-13(11)16/h3-9H,1-2H3
InChIKeyFZQIWOWLHAVKKK-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.43
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one

2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one (PubChem CID 70207812) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one
PubChem CID70207812
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)n1cccn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3O/c1-18(2)9-12(14(20)19-7-3-6-17-19)11-5-4-10(15)8-13(11)16/h3-9H,1-2H3
InChIKeyFZQIWOWLHAVKKK-UHFFFAOYSA-N
XLogP3.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one (CID 70207812) is 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one is CN(C)C=C(C(=O)n1cccn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one?
The InChIKey is FZQIWOWLHAVKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c1-18(2)9-12(14(20)19-7-3-6-17-19)11-5-4-10(15)8-13(11)16/h3-9H,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one?
2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one has a molecular weight of 310.18 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-(dimethylamino)-1-pyrazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 70207812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).