[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone

C16H17F3N4O6S — CID 40822915

IUPAC[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1N=CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H17F3N4O6S/c17-16(18,19)15(25)6-7-20-22(15)14(24)11-4-8-21(9-5-11)30(28,29)13-3-1-2-12(10-13)23(26)27/h1-3,7,10-11,25H,4-6,8-9H2/t15-/m1/s1
InChIKeyWKVCLGZQAGNYML-OAHLLOKOSA-N
MW450.40 g/mol
LogP1.46
Rot. Bonds4

About [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone

[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 40822915) has the molecular formula C16H17F3N4O6S and a molecular weight of 450.40 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID40822915
Molecular FormulaC16H17F3N4O6S
Molecular Weight450.40 g/mol
Exact Mass450.08
IUPAC Name[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1N=CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H17F3N4O6S/c17-16(18,19)15(25)6-7-20-22(15)14(24)11-4-8-21(9-5-11)30(28,29)13-3-1-2-12(10-13)23(26)27/h1-3,7,10-11,25H,4-6,8-9H2/t15-/m1/s1
InChIKeyWKVCLGZQAGNYML-OAHLLOKOSA-N
XLogP1.46
TPSA133.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
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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Related Compounds

morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 40804779
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 37159497
1-(3-nitrophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 3230707
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
N-(3-nitrophenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 39887346
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone (CID 40822915) is [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1N=CC[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is WKVCLGZQAGNYML-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F3N4O6S/c17-16(18,19)15(25)6-7-20-22(15)14(24)11-4-8-21(9-5-11)30(28,29)13-3-1-2-12(10-13)23(26)27/h1-3,7,10-11,25H,4-6,8-9H2/t15-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone?
[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 450.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 40822915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).