[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone

C13H7Cl2F3N2O2 — CID 174284703

IUPAC[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone
SMILESCCOC1=C(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=NC1=C=O
InChIInChI=1S/C13H7Cl2F3N2O2/c1-2-22-12-9(5-21)19-20-11(12)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2H2,1H3
InChIKeyPYHXWMWIJCAXIU-UHFFFAOYSA-N
MW351.11 g/mol
LogP4.90
Rot. Bonds3

About [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone

[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone (PubChem CID 174284703) has the molecular formula C13H7Cl2F3N2O2 and a molecular weight of 351.11 g/mol. Its IUPAC name is [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone.

Molecular Properties

Compound Name[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone
PubChem CID174284703
Molecular FormulaC13H7Cl2F3N2O2
Molecular Weight351.11 g/mol
Exact Mass349.98
IUPAC Name[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone
SMILESCCOC1=C(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=NC1=C=O
InChIInChI=1S/C13H7Cl2F3N2O2/c1-2-22-12-9(5-21)19-20-11(12)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2H2,1H3
InChIKeyPYHXWMWIJCAXIU-UHFFFAOYSA-N
XLogP4.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.11
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
ethyl 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
CID 18338302
3-chloro-2-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 175669606
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
3-chloro-N-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 9216990
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate
CID 134115801
ethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170872080
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 30366267
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079

Frequently Asked Questions

What is the IUPAC name of [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone?
The IUPAC name of [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone (CID 174284703) is [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone.
What is the SMILES notation for [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone?
The canonical SMILES for [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone is CCOC1=C(c2c(Cl)cc(C(F)(F)F)cc2Cl)N=NC1=C=O.
What is the InChIKey of [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone?
The InChIKey is PYHXWMWIJCAXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2O2/c1-2-22-12-9(5-21)19-20-11(12)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2H2,1H3.
What are the key properties of [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone?
[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone has a molecular weight of 351.11 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethoxypyrazol-3-ylidene]methanone is sourced from PubChem (CID 174284703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).