3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

C22H21ClF3N3O2 — CID 59632671

IUPAC3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCN(C)CCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-28(2)12-5-13-31-21(30)16-10-8-15(9-11-16)19-14-20(22(24,25)26)27-29(19)18-7-4-3-6-17(18)23/h3-4,6-11,14H,5,12-13H2,1-2H3
InChIKeyCTPDUCZQBUIZAG-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.32
Rot. Bonds7

About 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate

3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (PubChem CID 59632671) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
PubChem CID59632671
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
SMILESCN(C)CCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-28(2)12-5-13-31-21(30)16-10-8-15(9-11-16)19-14-20(22(24,25)26)27-29(19)18-7-4-3-6-17(18)23/h3-4,6-11,14H,5,12-13H2,1-2H3
InChIKeyCTPDUCZQBUIZAG-UHFFFAOYSA-N
XLogP5.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The IUPAC name of 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate (CID 59632671) is 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is CN(C)CCCOC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
The InChIKey is CTPDUCZQBUIZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-28(2)12-5-13-31-21(30)16-10-8-15(9-11-16)19-14-20(22(24,25)26)27-29(19)18-7-4-3-6-17(18)23/h3-4,6-11,14H,5,12-13H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate?
3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate has a molecular weight of 451.88 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 59632671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).