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

C14H12Cl2N2O — CID 19562963

IUPAC(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C14H12Cl2N2O/c1-2-18-9-10(8-17-18)3-6-14(19)12-5-4-11(15)7-13(12)16/h3-9H,2H2,1H3/b6-3+
InChIKeyWGHKVGTYTHQNQF-ZZXKWVIFSA-N
MW295.17 g/mol
LogP4.11
Rot. Bonds4

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

(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19562963) has the molecular formula C14H12Cl2N2O and a molecular weight of 295.17 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19562963
Molecular FormulaC14H12Cl2N2O
Molecular Weight295.17 g/mol
Exact Mass294.03
IUPAC Name(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C14H12Cl2N2O/c1-2-18-9-10(8-17-18)3-6-14(19)12-5-4-11(15)7-13(12)16/h3-9H,2H2,1H3/b6-3+
InChIKeyWGHKVGTYTHQNQF-ZZXKWVIFSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.11
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)-1-(2,4-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19564738
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564748
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
ethyl (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 118170825
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
1-(2,4-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
CID 4555105
(E)-1-(2,4-dichlorophenyl)-3-ethoxyprop-2-en-1-one
CID 60869996
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
1-(2,4-dichlorophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 5025678
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19544850
(E)-3-(1-benzylpyrazol-4-yl)-1-(1,5-dimethylindol-3-yl)prop-2-en-1-one
CID 167940306
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19562963) is (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is WGHKVGTYTHQNQF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12Cl2N2O/c1-2-18-9-10(8-17-18)3-6-14(19)12-5-4-11(15)7-13(12)16/h3-9H,2H2,1H3/b6-3+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 295.17 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19562963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).