(2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate

C22H16F3N5O3 — CID 87717127

IUPAC(2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate
SMILESNCCn1nc(-c2ccnc(-c3cnc4ccccc4c3)c2)cc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)21(32)33-20(31)19-11-18(29-30(19)8-6-26)14-5-7-27-17(10-14)15-9-13-3-1-2-4-16(13)28-12-15/h1-5,7,9-12H,6,8,26H2
InChIKeyBCPNMCDIVWWGTD-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.36
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate

(2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate (PubChem CID 87717127) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate
PubChem CID87717127
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name(2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate
SMILESNCCn1nc(-c2ccnc(-c3cnc4ccccc4c3)c2)cc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)21(32)33-20(31)19-11-18(29-30(19)8-6-26)14-5-7-27-17(10-14)15-9-13-3-1-2-4-16(13)28-12-15/h1-5,7,9-12H,6,8,26H2
InChIKeyBCPNMCDIVWWGTD-UHFFFAOYSA-N
XLogP3.36
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate (CID 87717127) is (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate is NCCn1nc(-c2ccnc(-c3cnc4ccccc4c3)c2)cc1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is BCPNMCDIVWWGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)21(32)33-20(31)19-11-18(29-30(19)8-6-26)14-5-7-27-17(10-14)15-9-13-3-1-2-4-16(13)28-12-15/h1-5,7,9-12H,6,8,26H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 455.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-(2-aminoethyl)-3-(2-quinolin-3-yl-4-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 87717127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).