1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol

C17H14FN3O3 — CID 109411740

IUPAC1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(-c2cnn(CC(O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C17H14FN3O3/c18-15-5-1-13(2-6-15)17(22)11-20-10-14(9-19-20)12-3-7-16(8-4-12)21(23)24/h1-10,17,22H,11H2
InChIKeyJFXOPYZEHNOTSW-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol

1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol (PubChem CID 109411740) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
PubChem CID109411740
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(-c2cnn(CC(O)c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C17H14FN3O3/c18-15-5-1-13(2-6-15)17(22)11-20-10-14(9-19-20)12-3-7-16(8-4-12)21(23)24/h1-10,17,22H,11H2
InChIKeyJFXOPYZEHNOTSW-UHFFFAOYSA-N
XLogP3.33
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.33
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'}

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Related Compounds

1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
(2S)-1-[4-(4-fluorophenyl)pyrazol-1-yl]propan-2-amine
CID 90069330
S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
CID 122219382
(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 97327173
5-(4-fluorophenyl)-2-(4-nitrophenyl)pyridine
CID 172619087
2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
CID 86799222
(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol
CID 99705763
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol (CID 109411740) is 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol is O=[N+]([O-])c1ccc(-c2cnn(CC(O)c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol?
The InChIKey is JFXOPYZEHNOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c18-15-5-1-13(2-6-15)17(22)11-20-10-14(9-19-20)12-3-7-16(8-4-12)21(23)24/h1-10,17,22H,11H2.
What are the key properties of 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol?
1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol has a molecular weight of 327.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 109411740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).