1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide

C23H27ClF3N3O2 — CID 143695174

IUPAC1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide
SMILESCC.CCOc1cc(C(F)(F)F)nn1-c1ccccc1Cl.CCc1ccccc1NC=O
InChIInChI=1S/C12H10ClF3N2O.C9H11NO.C2H6/c1-2-19-11-7-10(12(14,15)16)17-18(11)9-6-4-3-5-8(9)13;1-2-8-5-3-4-6-9(8)10-7-11;1-2/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,10,11);1-2H3
InChIKeyLEARXUWSAXDGNQ-UHFFFAOYSA-N
MW469.94 g/mol
LogP6.79
Rot. Bonds6

About 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide

1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide (PubChem CID 143695174) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide
PubChem CID143695174
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide
SMILESCC.CCOc1cc(C(F)(F)F)nn1-c1ccccc1Cl.CCc1ccccc1NC=O
InChIInChI=1S/C12H10ClF3N2O.C9H11NO.C2H6/c1-2-19-11-7-10(12(14,15)16)17-18(11)9-6-4-3-5-8(9)13;1-2-8-5-3-4-6-9(8)10-7-11;1-2/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,10,11);1-2H3
InChIKeyLEARXUWSAXDGNQ-UHFFFAOYSA-N
XLogP6.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide?
The IUPAC name of 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide (CID 143695174) is 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide is CC.CCOc1cc(C(F)(F)F)nn1-c1ccccc1Cl.CCc1ccccc1NC=O.
What is the InChIKey of 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide?
The InChIKey is LEARXUWSAXDGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O.C9H11NO.C2H6/c1-2-19-11-7-10(12(14,15)16)17-18(11)9-6-4-3-5-8(9)13;1-2-8-5-3-4-6-9(8)10-7-11;1-2/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H,10,11);1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide?
1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide has a molecular weight of 469.94 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-ethoxy-3-(trifluoromethyl)pyrazole;ethane;N-(2-ethylphenyl)formamide is sourced from PubChem (CID 143695174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).