(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

C10H8F3N3O4 — CID 136677516

IUPAC(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESO=[N+]([O-])c1ccc(O)c(C2=NN[C@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C10H8F3N3O4/c11-10(12,13)9(18)4-7(14-15-9)6-3-5(16(19)20)1-2-8(6)17/h1-3,15,17-18H,4H2/t9-/m1/s1
InChIKeyDANMCXZURXWMHB-SECBINFHSA-N
MW291.19 g/mol
LogP1.25
Rot. Bonds2

About (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (PubChem CID 136677516) has the molecular formula C10H8F3N3O4 and a molecular weight of 291.19 g/mol. Its IUPAC name is (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.

Molecular Properties

Compound Name(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
PubChem CID136677516
Molecular FormulaC10H8F3N3O4
Molecular Weight291.19 g/mol
Exact Mass291.05
IUPAC Name(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILESO=[N+]([O-])c1ccc(O)c(C2=NN[C@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C10H8F3N3O4/c11-10(12,13)9(18)4-7(14-15-9)6-3-5(16(19)20)1-2-8(6)17/h1-3,15,17-18H,4H2/t9-/m1/s1
InChIKeyDANMCXZURXWMHB-SECBINFHSA-N
XLogP1.25
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-[5-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenol
CID 3723609
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
2-(methylideneamino)-4-nitrophenol
CID 153394573
2-(4-bromophenyl)-4-nitrophenol
CID 15039807
potassium 2-chloro-4-nitrophenol
CID 71150199
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
CID 135429569
2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
CID 136830892
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
azane;2,4-dinitrophenol;hydrate
CID 174664401

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The IUPAC name of (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol (CID 136677516) is (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol.
What is the SMILES notation for (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The canonical SMILES for (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is O=[N+]([O-])c1ccc(O)c(C2=NN[C@](O)(C(F)(F)F)C2)c1.
What is the InChIKey of (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
The InChIKey is DANMCXZURXWMHB-SECBINFHSA-N. The full InChI is InChI=1S/C10H8F3N3O4/c11-10(12,13)9(18)4-7(14-15-9)6-3-5(16(19)20)1-2-8(6)17/h1-3,15,17-18H,4H2/t9-/m1/s1.
What are the key properties of (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol?
(5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol has a molecular weight of 291.19 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-hydroxy-5-nitrophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol is sourced from PubChem (CID 136677516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).