1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

C12H7Cl3N2O — CID 4249378

IUPAC1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)n1cc(Cl)cn1
InChIInChI=1S/C12H7Cl3N2O/c13-9-6-16-17(7-9)12(18)4-2-8-1-3-10(14)11(15)5-8/h1-7H
InChIKeyRUTFKYHFVZZFNU-UHFFFAOYSA-N
MW301.56 g/mol
LogP4.20
Rot. Bonds2

About 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 4249378) has the molecular formula C12H7Cl3N2O and a molecular weight of 301.56 g/mol. Its IUPAC name is 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID4249378
Molecular FormulaC12H7Cl3N2O
Molecular Weight301.56 g/mol
Exact Mass299.96
IUPAC Name1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)n1cc(Cl)cn1
InChIInChI=1S/C12H7Cl3N2O/c13-9-6-16-17(7-9)12(18)4-2-8-1-3-10(14)11(15)5-8/h1-7H
InChIKeyRUTFKYHFVZZFNU-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 54.20
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 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 4249378) is 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)n1cc(Cl)cn1.
What is the InChIKey of 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is RUTFKYHFVZZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O/c13-9-6-16-17(7-9)12(18)4-2-8-1-3-10(14)11(15)5-8/h1-7H.
What are the key properties of 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 301.56 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropyrazol-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4249378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).