[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate

C15H8Cl2F6N4O2 — CID 139705299

IUPAC[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)OC(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)C(F)(F)F
InChIInChI=1S/C15H8Cl2F6N4O2/c1-5(28)29-12(15(21,22)23)10-9(4-24)26-27(13(10)25)11-7(16)2-6(3-8(11)17)14(18,19)20/h2-3,12H,25H2,1H3
InChIKeyNTOVXRGBVMAATG-UHFFFAOYSA-N
MW461.15 g/mol
LogP4.82
Rot. Bonds3

About [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate

[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate (PubChem CID 139705299) has the molecular formula C15H8Cl2F6N4O2 and a molecular weight of 461.15 g/mol. Its IUPAC name is [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate.

Molecular Properties

Compound Name[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
PubChem CID139705299
Molecular FormulaC15H8Cl2F6N4O2
Molecular Weight461.15 g/mol
Exact Mass459.99
IUPAC Name[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)OC(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)C(F)(F)F
InChIInChI=1S/C15H8Cl2F6N4O2/c1-5(28)29-12(15(21,22)23)10-9(4-24)26-27(13(10)25)11-7(16)2-6(3-8(11)17)14(18,19)20/h2-3,12H,25H2,1H3
InChIKeyNTOVXRGBVMAATG-UHFFFAOYSA-N
XLogP4.82
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.15
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide
CID 154218608
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 15980441
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trichloromethylsulfinyl)pyrazole-3-carbonitrile
CID 167434789
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350

Frequently Asked Questions

What is the IUPAC name of [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate?
The IUPAC name of [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate (CID 139705299) is [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate.
What is the SMILES notation for [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate?
The canonical SMILES for [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate is CC(=O)OC(c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N)C(F)(F)F.
What is the InChIKey of [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate?
The InChIKey is NTOVXRGBVMAATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N4O2/c1-5(28)29-12(15(21,22)23)10-9(4-24)26-27(13(10)25)11-7(16)2-6(3-8(11)17)14(18,19)20/h2-3,12H,25H2,1H3.
What are the key properties of [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate?
[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate has a molecular weight of 461.15 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate is sourced from PubChem (CID 139705299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).