[1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone

C17H22F3N5O2 — CID 167808955

IUPAC[1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1cnn(CC2CCCCO2)c1)N1CCCC(C2(C(F)(F)F)N=N2)C1
InChIInChI=1S/C17H22F3N5O2/c18-17(19,20)16(22-23-16)13-4-3-6-24(10-13)15(26)12-8-21-25(9-12)11-14-5-1-2-7-27-14/h8-9,13-14H,1-7,10-11H2
InChIKeyKIVMAQPZBWAJOU-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.03
Rot. Bonds4

About [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone

[1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone (PubChem CID 167808955) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
PubChem CID167808955
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name[1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1cnn(CC2CCCCO2)c1)N1CCCC(C2(C(F)(F)F)N=N2)C1
InChIInChI=1S/C17H22F3N5O2/c18-17(19,20)16(22-23-16)13-4-3-6-24(10-13)15(26)12-8-21-25(9-12)11-14-5-1-2-7-27-14/h8-9,13-14H,1-7,10-11H2
InChIKeyKIVMAQPZBWAJOU-UHFFFAOYSA-N
XLogP3.03
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone (CID 167808955) is [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone is O=C(c1cnn(CC2CCCCO2)c1)N1CCCC(C2(C(F)(F)F)N=N2)C1.
What is the InChIKey of [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
The InChIKey is KIVMAQPZBWAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c18-17(19,20)16(22-23-16)13-4-3-6-24(10-13)15(26)12-8-21-25(9-12)11-14-5-1-2-7-27-14/h8-9,13-14H,1-7,10-11H2.
What are the key properties of [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
[1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone has a molecular weight of 385.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-2-ylmethyl)pyrazol-4-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 167808955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).