(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one

C15H17Cl2N3O — CID 58453249

IUPAC(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
SMILESCc1cc(CCC2=NNC(=O)/C2=C/N(C)C)c(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N3O/c1-9-6-10(13(17)7-12(9)16)4-5-14-11(8-20(2)3)15(21)19-18-14/h6-8H,4-5H2,1-3H3,(H,19,21)/b11-8+
InChIKeyDQCWHOVZZIZRNZ-DHZHZOJOSA-N
MW326.23 g/mol
LogP3.17
Rot. Bonds4

About (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one

(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one (PubChem CID 58453249) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
PubChem CID58453249
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one
SMILESCc1cc(CCC2=NNC(=O)/C2=C/N(C)C)c(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N3O/c1-9-6-10(13(17)7-12(9)16)4-5-14-11(8-20(2)3)15(21)19-18-14/h6-8H,4-5H2,1-3H3,(H,19,21)/b11-8+
InChIKeyDQCWHOVZZIZRNZ-DHZHZOJOSA-N
XLogP3.17
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one (CID 58453249) is (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one is Cc1cc(CCC2=NNC(=O)/C2=C/N(C)C)c(Cl)cc1Cl.
What is the InChIKey of (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
The InChIKey is DQCWHOVZZIZRNZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-9-6-10(13(17)7-12(9)16)4-5-14-11(8-20(2)3)15(21)19-18-14/h6-8H,4-5H2,1-3H3,(H,19,21)/b11-8+.
What are the key properties of (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one?
(4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one has a molecular weight of 326.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[2-(2,4-dichloro-5-methylphenyl)ethyl]-4-(dimethylaminomethylidene)-1H-pyrazol-5-one is sourced from PubChem (CID 58453249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).