[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H13Cl2F6N3O2 — CID 12972142

IUPAC[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCOc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13Cl2F6N3O2/c1-2-33-18-14(16(32)9-4-3-5-10(6-9)19(23,24)25)17(29)31(30-18)15-12(21)7-11(8-13(15)22)20(26,27)28/h3-8H,2,29H2,1H3
InChIKeyKZHZXHDTTFQLTF-UHFFFAOYSA-N
MW512.24 g/mol
LogP6.43
Rot. Bonds5

About [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 12972142) has the molecular formula C20H13Cl2F6N3O2 and a molecular weight of 512.24 g/mol. Its IUPAC name is [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID12972142
Molecular FormulaC20H13Cl2F6N3O2
Molecular Weight512.24 g/mol
Exact Mass511.03
IUPAC Name[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCOc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13Cl2F6N3O2/c1-2-33-18-14(16(32)9-4-3-5-10(6-9)19(23,24)25)17(29)31(30-18)15-12(21)7-11(8-13(15)22)20(26,27)28/h3-8H,2,29H2,1H3
InChIKeyKZHZXHDTTFQLTF-UHFFFAOYSA-N
XLogP6.43
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.24
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(2,5-dimethylbenzoyl)-3-ethoxypyrazole
CID 12972143
2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-ethoxy-4-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 18692533
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(5-trifluoromethylfuran-2-yl)pyrazole
CID 22120898
(2-Chlorophenyl)-[5-(dimethylamino)-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
CID 12050310
[5-Amino-3-methoxy-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
CID 18433636
5-Amino-4-(2-chlorobenzoyl)-3-ethoxy-1-(2,4,6trichlorophenyl)pyrazole
CID 18692535

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 12972142) is [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone is CCOc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KZHZXHDTTFQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F6N3O2/c1-2-33-18-14(16(32)9-4-3-5-10(6-9)19(23,24)25)17(29)31(30-18)15-12(21)7-11(8-13(15)22)20(26,27)28/h3-8H,2,29H2,1H3.
What are the key properties of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 512.24 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 12972142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).