(E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one

C14H13ClN2O — CID 132584225

IUPAC(E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl
InChIInChI=1S/C14H13ClN2O/c1-10-14(15)11(2)17(16-10)13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3/b9-8+
InChIKeyZQFLVBLKQSPDOE-CMDGGOBGSA-N
MW260.72 g/mol
LogP3.51
Rot. Bonds2

About (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 132584225) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID132584225
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name(E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl
InChIInChI=1S/C14H13ClN2O/c1-10-14(15)11(2)17(16-10)13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3/b9-8+
InChIKeyZQFLVBLKQSPDOE-CMDGGOBGSA-N
XLogP3.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.51
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 (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one (CID 132584225) is (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one is Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl.
What is the InChIKey of (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is ZQFLVBLKQSPDOE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-10-14(15)11(2)17(16-10)13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3/b9-8+.
What are the key properties of (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 260.72 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 132584225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).