1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile

C19H17ClF6N4O2 — CID 143066005

IUPAC1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
SMILESCCOCCNc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1CC
InChIInChI=1S/C19H17ClF6N4O2/c1-3-10-7-11(18(21,22)23)8-12(20)15(10)30-17(28-5-6-32-4-2)14(13(9-27)29-30)16(31)19(24,25)26/h7-8,28H,3-6H2,1-2H3
InChIKeyOJDWWHOASRRYGV-UHFFFAOYSA-N
MW482.81 g/mol
LogP5.17
Rot. Bonds8

About 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile

1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile (PubChem CID 143066005) has the molecular formula C19H17ClF6N4O2 and a molecular weight of 482.81 g/mol. Its IUPAC name is 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
PubChem CID143066005
Molecular FormulaC19H17ClF6N4O2
Molecular Weight482.81 g/mol
Exact Mass482.09
IUPAC Name1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile
SMILESCCOCCNc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1CC
InChIInChI=1S/C19H17ClF6N4O2/c1-3-10-7-11(18(21,22)23)8-12(20)15(10)30-17(28-5-6-32-4-2)14(13(9-27)29-30)16(31)19(24,25)26/h7-8,28H,3-6H2,1-2H3
InChIKeyOJDWWHOASRRYGV-UHFFFAOYSA-N
XLogP5.17
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
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-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10114586
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
CID 21188135
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(2-methylsulfanylethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005444
N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
CID 54109430
methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 67148567
N,N'-bis[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]oxamide
CID 11542523
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
CID 18005347
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
ethyl 5-[[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]pentanoate
CID 70523728

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile (CID 143066005) is 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile is CCOCCNc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1CC.
What is the InChIKey of 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
The InChIKey is OJDWWHOASRRYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF6N4O2/c1-3-10-7-11(18(21,22)23)8-12(20)15(10)30-17(28-5-6-32-4-2)14(13(9-27)29-30)16(31)19(24,25)26/h7-8,28H,3-6H2,1-2H3.
What are the key properties of 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile?
1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile has a molecular weight of 482.81 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-ethyl-4-(trifluoromethyl)phenyl]-5-(2-ethoxyethylamino)-4-(2,2,2-trifluoroacetyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 143066005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).