(4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one

C14H14ClF3N4O2 — CID 6505673

IUPAC(4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one
SMILESCCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/N(C)C
InChIInChI=1S/C14H14ClF3N4O2/c1-4-24-12-9(7-21(2)3)13(23)22(20-12)11-10(15)5-8(6-19-11)14(16,17)18/h5-7H,4H2,1-3H3/b9-7+
InChIKeyQQFXPOCWCZWZBZ-VQHVLOKHSA-N
MW362.74 g/mol
LogP2.90
Rot. Bonds3

About (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one

(4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one (PubChem CID 6505673) has the molecular formula C14H14ClF3N4O2 and a molecular weight of 362.74 g/mol. Its IUPAC name is (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one
PubChem CID6505673
Molecular FormulaC14H14ClF3N4O2
Molecular Weight362.74 g/mol
Exact Mass362.08
IUPAC Name(4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one
SMILESCCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/N(C)C
InChIInChI=1S/C14H14ClF3N4O2/c1-4-24-12-9(7-21(2)3)13(23)22(20-12)11-10(15)5-8(6-19-11)14(16,17)18/h5-7H,4H2,1-3H3/b9-7+
InChIKeyQQFXPOCWCZWZBZ-VQHVLOKHSA-N
XLogP2.90
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one?
The IUPAC name of (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one (CID 6505673) is (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one.
What is the SMILES notation for (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one?
The canonical SMILES for (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one is CCOC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/N(C)C.
What is the InChIKey of (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one?
The InChIKey is QQFXPOCWCZWZBZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H14ClF3N4O2/c1-4-24-12-9(7-21(2)3)13(23)22(20-12)11-10(15)5-8(6-19-11)14(16,17)18/h5-7H,4H2,1-3H3/b9-7+.
What are the key properties of (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one?
(4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one has a molecular weight of 362.74 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one is sourced from PubChem (CID 6505673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).