1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C21H19F3N4O4 — CID 10478823

IUPAC1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCCn1nc(-c2ccnc(/C=C/c3ccccc3)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O2.C2HF3O2/c20-9-11-23-18(19(24)25)13-17(22-23)15-8-10-21-16(12-15)7-6-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-8,10,12-13H,9,11,20H2,(H,24,25);(H,6,7)/b7-6+;
InChIKeyFBUFDEIWIUCPAH-UHDJGPCESA-N
MW448.40 g/mol
LogP3.41
Rot. Bonds6

About 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 10478823) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID10478823
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCCn1nc(-c2ccnc(/C=C/c3ccccc3)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18N4O2.C2HF3O2/c20-9-11-23-18(19(24)25)13-17(22-23)15-8-10-21-16(12-15)7-6-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-8,10,12-13H,9,11,20H2,(H,24,25);(H,6,7)/b7-6+;
InChIKeyFBUFDEIWIUCPAH-UHDJGPCESA-N
XLogP3.41
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 10478823) is 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is NCCn1nc(-c2ccnc(/C=C/c3ccccc3)c2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FBUFDEIWIUCPAH-UHDJGPCESA-N. The full InChI is InChI=1S/C19H18N4O2.C2HF3O2/c20-9-11-23-18(19(24)25)13-17(22-23)15-8-10-21-16(12-15)7-6-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-8,10,12-13H,9,11,20H2,(H,24,25);(H,6,7)/b7-6+;.
What are the key properties of 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 448.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10478823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).