N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H26F3N3O3 — CID 139011300

IUPACN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C2(CNC(=O)c3cn(CC)nc3C(F)(F)F)CCOCC2)cc1
InChIInChI=1S/C21H26F3N3O3/c1-3-27-13-17(18(26-27)21(22,23)24)19(28)25-14-20(9-11-29-12-10-20)15-5-7-16(8-6-15)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,25,28)
InChIKeyYBEPFMOAJKPYMC-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.80
Rot. Bonds7

About N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139011300) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID139011300
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C2(CNC(=O)c3cn(CC)nc3C(F)(F)F)CCOCC2)cc1
InChIInChI=1S/C21H26F3N3O3/c1-3-27-13-17(18(26-27)21(22,23)24)19(28)25-14-20(9-11-29-12-10-20)15-5-7-16(8-6-15)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,25,28)
InChIKeyYBEPFMOAJKPYMC-UHFFFAOYSA-N
XLogP3.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139011300) is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(C2(CNC(=O)c3cn(CC)nc3C(F)(F)F)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YBEPFMOAJKPYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-3-27-13-17(18(26-27)21(22,23)24)19(28)25-14-20(9-11-29-12-10-20)15-5-7-16(8-6-15)30-4-2/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,25,28).
What are the key properties of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139011300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).