[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

C17H10F13N3O4 — CID 102096275

IUPAC[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H10F13N3O4/c1-7-6-11(35,32(31-7)10(34)8-2-4-9(5-3-8)33(36)37)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-5,35H,6H2,1H3
InChIKeyLQDWGAIRTYSGKA-UHFFFAOYSA-N
MW567.26 g/mol
LogP5.24
Rot. Bonds7

About [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 102096275) has the molecular formula C17H10F13N3O4 and a molecular weight of 567.26 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID102096275
Molecular FormulaC17H10F13N3O4
Molecular Weight567.26 g/mol
Exact Mass567.05
IUPAC Name[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H10F13N3O4/c1-7-6-11(35,32(31-7)10(34)8-2-4-9(5-3-8)33(36)37)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-5,35H,6H2,1H3
InChIKeyLQDWGAIRTYSGKA-UHFFFAOYSA-N
XLogP5.24
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.26
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-hydroxy-3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 126009084
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 7284964
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998327
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 1095421
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 102096275) is [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is LQDWGAIRTYSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F13N3O4/c1-7-6-11(35,32(31-7)10(34)8-2-4-9(5-3-8)33(36)37)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-5,35H,6H2,1H3.
What are the key properties of [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 567.26 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 102096275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).