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

C16H11F3N4O4 — CID 571576

IUPAC[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)13-8-15(25,11-3-5-12(6-4-11)23(26)27)22(21-13)14(24)10-2-1-7-20-9-10/h1-7,9,25H,8H2
InChIKeySVBWIDDKKFSXDJ-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.60
Rot. Bonds3

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

[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 571576) has the molecular formula C16H11F3N4O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID571576
Molecular FormulaC16H11F3N4O4
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)13-8-15(25,11-3-5-12(6-4-11)23(26)27)22(21-13)14(24)10-2-1-7-20-9-10/h1-7,9,25H,8H2
InChIKeySVBWIDDKKFSXDJ-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
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
CID 591280
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 819312
2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
CID 1048005
[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 1042037
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 3147342
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (CID 571576) is [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is SVBWIDDKKFSXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4/c17-16(18,19)13-8-15(25,11-3-5-12(6-4-11)23(26)27)22(21-13)14(24)10-2-1-7-20-9-10/h1-7,9,25H,8H2.
What are the key properties of [5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone 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-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 571576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).