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

C21H18Cl2F3N3O2 — CID 12972143

IUPAC[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone
SMILESCCOc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H18Cl2F3N3O2/c1-4-31-20-16(18(30)13-7-10(2)5-6-11(13)3)19(27)29(28-20)17-14(22)8-12(9-15(17)23)21(24,25)26/h5-9H,4,27H2,1-3H3
InChIKeyWSJPCOMVXPBBJB-UHFFFAOYSA-N
MW472.29 g/mol
LogP6.03
Rot. Bonds5

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

[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 12972143) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone
PubChem CID12972143
Molecular FormulaC21H18Cl2F3N3O2
Molecular Weight472.29 g/mol
Exact Mass471.07
IUPAC Name[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone
SMILESCCOc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H18Cl2F3N3O2/c1-4-31-20-16(18(30)13-7-10(2)5-6-11(13)3)19(27)29(28-20)17-14(22)8-12(9-15(17)23)21(24,25)26/h5-9H,4,27H2,1-3H3
InChIKeyWSJPCOMVXPBBJB-UHFFFAOYSA-N
XLogP6.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone (CID 12972143) is [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone is CCOc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(=O)c1cc(C)ccc1C.
What is the InChIKey of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is WSJPCOMVXPBBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c1-4-31-20-16(18(30)13-7-10(2)5-6-11(13)3)19(27)29(28-20)17-14(22)8-12(9-15(17)23)21(24,25)26/h5-9H,4,27H2,1-3H3.
What are the key properties of [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone?
[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethoxypyrazol-4-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 472.29 g/mol, XLogP of 6.03, 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]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 12972143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).