1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C15H10Cl2F6N4O — CID 10114586

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCCOCNc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10Cl2F6N4O/c1-2-28-6-25-13-8(5-24)12(15(21,22)23)26-27(13)11-9(16)3-7(4-10(11)17)14(18,19)20/h3-4,25H,2,6H2,1H3
InChIKeyRGLXEVALISKZCR-UHFFFAOYSA-N
MW447.17 g/mol
LogP5.49
Rot. Bonds5

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10114586) has the molecular formula C15H10Cl2F6N4O and a molecular weight of 447.17 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10114586
Molecular FormulaC15H10Cl2F6N4O
Molecular Weight447.17 g/mol
Exact Mass446.01
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCCOCNc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10Cl2F6N4O/c1-2-28-6-25-13-8(5-24)12(15(21,22)23)26-27(13)11-9(16)3-7(4-10(11)17)14(18,19)20/h3-4,25H,2,6H2,1H3
InChIKeyRGLXEVALISKZCR-UHFFFAOYSA-N
XLogP5.49
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.17
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10110800
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-5-(trifluoromethylsulfanyl)pyrazole-4-carbonitrile
CID 22618469
ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazol-5-yl]carbamate
CID 22618619
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(3-methylbutylamino)pyrazole-4-carbonitrile
CID 70523504
1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
CID 143066005
ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate
CID 70523728
3,5-diamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22618350
5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 145474063
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
5-[[(E)-3-chloroprop-2-enyl]amino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 137357883
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
CID 13127609

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10114586) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CCOCNc1c(C#N)c(C(F)(F)F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is RGLXEVALISKZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F6N4O/c1-2-28-6-25-13-8(5-24)12(15(21,22)23)26-27(13)11-9(16)3-7(4-10(11)17)14(18,19)20/h3-4,25H,2,6H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 447.17 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10114586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).