(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one

C14H11BrCl2N2O — CID 19564748

IUPAC(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O/c1-2-19-13(11(15)8-18-19)5-6-14(20)10-4-3-9(16)7-12(10)17/h3-8H,2H2,1H3/b6-5+
InChIKeyNFFAZWSRSUNFSK-AATRIKPKSA-N
MW374.07 g/mol
LogP4.87
Rot. Bonds4

About (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19564748) has the molecular formula C14H11BrCl2N2O and a molecular weight of 374.07 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19564748
Molecular FormulaC14H11BrCl2N2O
Molecular Weight374.07 g/mol
Exact Mass371.94
IUPAC Name(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O/c1-2-19-13(11(15)8-18-19)5-6-14(20)10-4-3-9(16)7-12(10)17/h3-8H,2H2,1H3/b6-5+
InChIKeyNFFAZWSRSUNFSK-AATRIKPKSA-N
XLogP4.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.07
LogP ≤ 54.87
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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Related Compounds

(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567426
(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19562963
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562702
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(2-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 107996691
(4-bromo-1-propylpyrazol-5-yl)-(2,4-dichlorophenyl)methanone
CID 115804491
(E)-1-(4-bromothiophen-2-yl)-3-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 19569650
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568875
(E)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methanone
CID 115803500
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556800

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 19564748) is (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one is CCn1ncc(Br)c1/C=C/C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is NFFAZWSRSUNFSK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O/c1-2-19-13(11(15)8-18-19)5-6-14(20)10-4-3-9(16)7-12(10)17/h3-8H,2H2,1H3/b6-5+.
What are the key properties of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 374.07 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19564748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).