ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

C23H26F3N5O4 — CID 69159297

IUPACethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc(-c2ccnc(-c3ccc(N(C)C)cc3)c2)nn1CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O2.C2HF3O2/c1-4-28-21(27)20-14-19(24-26(20)12-10-22)16-9-11-23-18(13-16)15-5-7-17(8-6-15)25(2)3;3-2(4,5)1(6)7/h5-9,11,13-14H,4,10,12,22H2,1-3H3;(H,6,7)
InChIKeyWFDOUDGAGJYEQV-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.45
Rot. Bonds7

About ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69159297) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID69159297
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Nameethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cc(-c2ccnc(-c3ccc(N(C)C)cc3)c2)nn1CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5O2.C2HF3O2/c1-4-28-21(27)20-14-19(24-26(20)12-10-22)16-9-11-23-18(13-16)15-5-7-17(8-6-15)25(2)3;3-2(4,5)1(6)7/h5-9,11,13-14H,4,10,12,22H2,1-3H3;(H,6,7)
InChIKeyWFDOUDGAGJYEQV-UHFFFAOYSA-N
XLogP3.45
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 69159297) is ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cc(-c2ccnc(-c3ccc(N(C)C)cc3)c2)nn1CCN.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WFDOUDGAGJYEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.C2HF3O2/c1-4-28-21(27)20-14-19(24-26(20)12-10-22)16-9-11-23-18(13-16)15-5-7-17(8-6-15)25(2)3;3-2(4,5)1(6)7/h5-9,11,13-14H,4,10,12,22H2,1-3H3;(H,6,7).
What are the key properties of ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 493.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-aminoethyl)-3-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69159297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).