[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone

C18H13Cl4N3O2 — CID 18692535

IUPAC[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
SMILESCCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H13Cl4N3O2/c1-2-27-18-14(16(26)10-5-3-4-6-11(10)20)17(23)25(24-18)15-12(21)7-9(19)8-13(15)22/h3-8H,2,23H2,1H3
InChIKeyPBCXMZNUOXTKKA-UHFFFAOYSA-N
MW445.13 g/mol
LogP5.70
Rot. Bonds5

About [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone

[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone (PubChem CID 18692535) has the molecular formula C18H13Cl4N3O2 and a molecular weight of 445.13 g/mol. Its IUPAC name is [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
PubChem CID18692535
Molecular FormulaC18H13Cl4N3O2
Molecular Weight445.13 g/mol
Exact Mass442.98
IUPAC Name[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
SMILESCCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C18H13Cl4N3O2/c1-2-27-18-14(16(26)10-5-3-4-6-11(10)20)17(23)25(24-18)15-12(21)7-9(19)8-13(15)22/h3-8H,2,23H2,1H3
InChIKeyPBCXMZNUOXTKKA-UHFFFAOYSA-N
XLogP5.70
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.13
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone (CID 18692535) is [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone is CCOc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(N)c1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
The InChIKey is PBCXMZNUOXTKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4N3O2/c1-2-27-18-14(16(26)10-5-3-4-6-11(10)20)17(23)25(24-18)15-12(21)7-9(19)8-13(15)22/h3-8H,2,23H2,1H3.
What are the key properties of [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone?
[5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone has a molecular weight of 445.13 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-ethoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 18692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).