N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline

C15H18F3N3O2 — CID 19626206

IUPACN-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline
SMILESCCn1nc(C(F)(F)F)cc1CNc1cc(OC)cc(OC)c1
InChIInChI=1S/C15H18F3N3O2/c1-4-21-11(7-14(20-21)15(16,17)18)9-19-10-5-12(22-2)8-13(6-10)23-3/h5-8,19H,4,9H2,1-3H3
InChIKeyRBURYDJMYSJKKS-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.55
Rot. Bonds6

About N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline

N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline (PubChem CID 19626206) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline
PubChem CID19626206
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline
SMILESCCn1nc(C(F)(F)F)cc1CNc1cc(OC)cc(OC)c1
InChIInChI=1S/C15H18F3N3O2/c1-4-21-11(7-14(20-21)15(16,17)18)9-19-10-5-12(22-2)8-13(6-10)23-3/h5-8,19H,4,9H2,1-3H3
InChIKeyRBURYDJMYSJKKS-UHFFFAOYSA-N
XLogP3.55
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline?
The IUPAC name of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline (CID 19626206) is N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline.
What is the SMILES notation for N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline?
The canonical SMILES for N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline is CCn1nc(C(F)(F)F)cc1CNc1cc(OC)cc(OC)c1.
What is the InChIKey of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline?
The InChIKey is RBURYDJMYSJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-4-21-11(7-14(20-21)15(16,17)18)9-19-10-5-12(22-2)8-13(6-10)23-3/h5-8,19H,4,9H2,1-3H3.
What are the key properties of N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline?
N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline has a molecular weight of 329.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3,5-dimethoxyaniline is sourced from PubChem (CID 19626206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).