[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone

C16H11F3N4O4 — CID 591280

IUPAC[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1N=C(C(F)(F)F)CC1(O)c1cccnc1
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)13-8-15(25,10-4-3-7-20-9-10)22(21-13)14(24)11-5-1-2-6-12(11)23(26)27/h1-7,9,25H,8H2
InChIKeyNHKJREQESKCBEP-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.60
Rot. Bonds3

About [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone

[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone (PubChem CID 591280) has the molecular formula C16H11F3N4O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
PubChem CID591280
Molecular FormulaC16H11F3N4O4
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1N=C(C(F)(F)F)CC1(O)c1cccnc1
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)13-8-15(25,10-4-3-7-20-9-10)22(21-13)14(24)11-5-1-2-6-12(11)23(26)27/h1-7,9,25H,8H2
InChIKeyNHKJREQESKCBEP-UHFFFAOYSA-N
XLogP2.60
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-nitrophenyl)methanone
CID 3107185
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7070767
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
(5S)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 797201
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 1042037
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 819312

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone (CID 591280) is [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1N=C(C(F)(F)F)CC1(O)c1cccnc1.
What is the InChIKey of [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is NHKJREQESKCBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4/c17-16(18,19)13-8-15(25,10-4-3-7-20-9-10)22(21-13)14(24)11-5-1-2-6-12(11)23(26)27/h1-7,9,25H,8H2.
What are the key properties of [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone?
[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 380.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 591280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).