4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline

C22H22F3N3O2 — CID 57443372

IUPAC4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline
SMILESCNc1ccc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)cc1C
InChIInChI=1S/C22H22F3N3O2/c1-14-11-16(9-10-18(14)26-2)29-13-20-17(15-7-8-15)12-27-28(20)19-5-3-4-6-21(19)30-22(23,24)25/h3-6,9-12,15,26H,7-8,13H2,1-2H3
InChIKeyZZKQCWLKXCKSIX-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.58
Rot. Bonds7

About 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline

4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline (PubChem CID 57443372) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline.

Molecular Properties

Compound Name4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline
PubChem CID57443372
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline
SMILESCNc1ccc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)cc1C
InChIInChI=1S/C22H22F3N3O2/c1-14-11-16(9-10-18(14)26-2)29-13-20-17(15-7-8-15)12-27-28(20)19-5-3-4-6-21(19)30-22(23,24)25/h3-6,9-12,15,26H,7-8,13H2,1-2H3
InChIKeyZZKQCWLKXCKSIX-UHFFFAOYSA-N
XLogP5.58
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The IUPAC name of 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline (CID 57443372) is 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline.
What is the SMILES notation for 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The canonical SMILES for 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline is CNc1ccc(OCc2c(C3CC3)cnn2-c2ccccc2OC(F)(F)F)cc1C.
What is the InChIKey of 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The InChIKey is ZZKQCWLKXCKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-14-11-16(9-10-18(14)26-2)29-13-20-17(15-7-8-15)12-27-28(20)19-5-3-4-6-21(19)30-22(23,24)25/h3-6,9-12,15,26H,7-8,13H2,1-2H3.
What are the key properties of 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline?
4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline has a molecular weight of 417.43 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-N,2-dimethylaniline is sourced from PubChem (CID 57443372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).