(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one

C14H12Cl2F3N3O — CID 14231344

IUPAC(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)/C1=C\N(C)C
InChIInChI=1S/C14H12Cl2F3N3O/c1-7-9(6-21(2)3)13(23)22(20-7)12-10(15)4-8(5-11(12)16)14(17,18)19/h4-6H,1-3H3/b9-6-
InChIKeyYWOMRAPQAYQMBD-TWGQIWQCSA-N
MW366.17 g/mol
LogP4.18
Rot. Bonds2

About (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one

(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one (PubChem CID 14231344) has the molecular formula C14H12Cl2F3N3O and a molecular weight of 366.17 g/mol. Its IUPAC name is (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
PubChem CID14231344
Molecular FormulaC14H12Cl2F3N3O
Molecular Weight366.17 g/mol
Exact Mass365.03
IUPAC Name(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one
SMILESCC1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)/C1=C\N(C)C
InChIInChI=1S/C14H12Cl2F3N3O/c1-7-9(6-21(2)3)13(23)22(20-7)12-10(15)4-8(5-11(12)16)14(17,18)19/h4-6H,1-3H3/b9-6-
InChIKeyYWOMRAPQAYQMBD-TWGQIWQCSA-N
XLogP4.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one (CID 14231344) is (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one is CC1=NN(c2c(Cl)cc(C(F)(F)F)cc2Cl)C(=O)/C1=C\N(C)C.
What is the InChIKey of (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
The InChIKey is YWOMRAPQAYQMBD-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O/c1-7-9(6-21(2)3)13(23)22(20-7)12-10(15)4-8(5-11(12)16)14(17,18)19/h4-6H,1-3H3/b9-6-.
What are the key properties of (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one?
(4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one has a molecular weight of 366.17 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one is sourced from PubChem (CID 14231344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).