[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

C20H17F3N6O2 — CID 95808337

IUPAC[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCC[C@H](n2nnc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)12-5-6-17-14(9-12)26-27-29(17)13-3-1-7-28(11-13)19(30)16-10-15(24-25-16)18-4-2-8-31-18/h2,4-6,8-10,13H,1,3,7,11H2,(H,24,25)/t13-/m0/s1
InChIKeyVWWFNJBXTDFVAJ-ZDUSSCGKSA-N
MW430.39 g/mol
LogP3.91
Rot. Bonds3

About [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone

[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (PubChem CID 95808337) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
PubChem CID95808337
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCC[C@H](n2nnc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)12-5-6-17-14(9-12)26-27-29(17)13-3-1-7-28(11-13)19(30)16-10-15(24-25-16)18-4-2-8-31-18/h2,4-6,8-10,13H,1,3,7,11H2,(H,24,25)/t13-/m0/s1
InChIKeyVWWFNJBXTDFVAJ-ZDUSSCGKSA-N
XLogP3.91
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone (CID 95808337) is [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is O=C(c1cc(-c2ccco2)[nH]n1)N1CCC[C@H](n2nnc3cc(C(F)(F)F)ccc32)C1.
What is the InChIKey of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is VWWFNJBXTDFVAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)12-5-6-17-14(9-12)26-27-29(17)13-3-1-7-28(11-13)19(30)16-10-15(24-25-16)18-4-2-8-31-18/h2,4-6,8-10,13H,1,3,7,11H2,(H,24,25)/t13-/m0/s1.
What are the key properties of [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone?
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 430.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1H-pyrazol-3-yl]-[(3S)-3-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95808337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).