(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C17H15F3N4O3 — CID 162467044

IUPAC(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnn(Cc2ccc(N3CC4(CC4)C3)nc2)c1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)15(26)27-14(25)12-6-22-24(8-12)7-11-1-2-13(21-5-11)23-9-16(10-23)3-4-16/h1-2,5-6,8H,3-4,7,9-10H2
InChIKeyQYKYSPQPGHKNJQ-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.17
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 162467044) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID162467044
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cnn(Cc2ccc(N3CC4(CC4)C3)nc2)c1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)15(26)27-14(25)12-6-22-24(8-12)7-11-1-2-13(21-5-11)23-9-16(10-23)3-4-16/h1-2,5-6,8H,3-4,7,9-10H2
InChIKeyQYKYSPQPGHKNJQ-UHFFFAOYSA-N
XLogP2.17
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 162467044) is (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is O=C(OC(=O)C(F)(F)F)c1cnn(Cc2ccc(N3CC4(CC4)C3)nc2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is QYKYSPQPGHKNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)15(26)27-14(25)12-6-22-24(8-12)7-11-1-2-13(21-5-11)23-9-16(10-23)3-4-16/h1-2,5-6,8H,3-4,7,9-10H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
(2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 380.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 162467044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).