ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate

C20H33F3N2O3 — CID 151268474

IUPACethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)CO)c1CCCCCCCCCC(F)(F)F
InChIInChI=1S/C20H33F3N2O3/c1-4-28-18(27)16-14-24-25(19(2,3)15-26)17(16)12-10-8-6-5-7-9-11-13-20(21,22)23/h14,26H,4-13,15H2,1-3H3
InChIKeyNVVRUMXJXRZRTH-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.01
Rot. Bonds13

About ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate

ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate (PubChem CID 151268474) has the molecular formula C20H33F3N2O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate
PubChem CID151268474
Molecular FormulaC20H33F3N2O3
Molecular Weight406.49 g/mol
Exact Mass406.24
IUPAC Nameethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)CO)c1CCCCCCCCCC(F)(F)F
InChIInChI=1S/C20H33F3N2O3/c1-4-28-18(27)16-14-24-25(19(2,3)15-26)17(16)12-10-8-6-5-7-9-11-13-20(21,22)23/h14,26H,4-13,15H2,1-3H3
InChIKeyNVVRUMXJXRZRTH-UHFFFAOYSA-N
XLogP5.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 4-ethyl-2-(3,3,3-trifluoropropyl)pyrimidine-5-carboxylate
CID 102972902
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 6-(4,4,4-trifluorobutylamino)pyridine-3-carboxylate
CID 79040244
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
CID 116629808
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
CID 122171230
ethyl 4-(chloromethyl)-2-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylate
CID 102973367
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate (CID 151268474) is ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)(C)CO)c1CCCCCCCCCC(F)(F)F.
What is the InChIKey of ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate?
The InChIKey is NVVRUMXJXRZRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N2O3/c1-4-28-18(27)16-14-24-25(19(2,3)15-26)17(16)12-10-8-6-5-7-9-11-13-20(21,22)23/h14,26H,4-13,15H2,1-3H3.
What are the key properties of ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate?
ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-hydroxy-2-methylpropan-2-yl)-5-(10,10,10-trifluorodecyl)pyrazole-4-carboxylate is sourced from PubChem (CID 151268474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).