5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole

C12H12F3N5O2S — CID 124624421

IUPAC5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)s1
InChIInChI=1S/C12H12F3N5O2S/c13-12(14,15)9-3-5-19(17-9)8-2-1-4-18(7-8)11-16-6-10(23-11)20(21)22/h3,5-6,8H,1-2,4,7H2/t8-/m0/s1
InChIKeyKANKAMXXEIGUNZ-QMMMGPOBSA-N
MW347.32 g/mol
LogP3.11
Rot. Bonds3

About 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole

5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole (PubChem CID 124624421) has the molecular formula C12H12F3N5O2S and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole
PubChem CID124624421
Molecular FormulaC12H12F3N5O2S
Molecular Weight347.32 g/mol
Exact Mass347.07
IUPAC Name5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)s1
InChIInChI=1S/C12H12F3N5O2S/c13-12(14,15)9-3-5-19(17-9)8-2-1-4-18(7-8)11-16-6-10(23-11)20(21)22/h3,5-6,8H,1-2,4,7H2/t8-/m0/s1
InChIKeyKANKAMXXEIGUNZ-QMMMGPOBSA-N
XLogP3.11
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole (CID 124624421) is 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole is O=[N+]([O-])c1cnc(N2CCC[C@H](n3ccc(C(F)(F)F)n3)C2)s1.
What is the InChIKey of 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole?
The InChIKey is KANKAMXXEIGUNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F3N5O2S/c13-12(14,15)9-3-5-19(17-9)8-2-1-4-18(7-8)11-16-6-10(23-11)20(21)22/h3,5-6,8H,1-2,4,7H2/t8-/m0/s1.
What are the key properties of 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole?
5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole has a molecular weight of 347.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 124624421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).