1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one

C17H22F3N5O — CID 126820068

IUPAC1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
SMILESCCn1nccc1C1CCN(C(=O)CC(n2cccn2)C(F)(F)F)CC1
InChIInChI=1S/C17H22F3N5O/c1-2-24-14(4-8-22-24)13-5-10-23(11-6-13)16(26)12-15(17(18,19)20)25-9-3-7-21-25/h3-4,7-9,13,15H,2,5-6,10-12H2,1H3
InChIKeyUXYIDZRLWJOOIC-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one

1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one (PubChem CID 126820068) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
PubChem CID126820068
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one
SMILESCCn1nccc1C1CCN(C(=O)CC(n2cccn2)C(F)(F)F)CC1
InChIInChI=1S/C17H22F3N5O/c1-2-24-14(4-8-22-24)13-5-10-23(11-6-13)16(26)12-15(17(18,19)20)25-9-3-7-21-25/h3-4,7-9,13,15H,2,5-6,10-12H2,1H3
InChIKeyUXYIDZRLWJOOIC-UHFFFAOYSA-N
XLogP3.00
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one (CID 126820068) is 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one is CCn1nccc1C1CCN(C(=O)CC(n2cccn2)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
The InChIKey is UXYIDZRLWJOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-2-24-14(4-8-22-24)13-5-10-23(11-6-13)16(26)12-15(17(18,19)20)25-9-3-7-21-25/h3-4,7-9,13,15H,2,5-6,10-12H2,1H3.
What are the key properties of 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one?
1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one has a molecular weight of 369.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylpyrazol-3-yl)piperidin-1-yl]-4,4,4-trifluoro-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 126820068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).