1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol

C10H8F3N3O3S — CID 115964569

IUPAC1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H8F3N3O3S/c1-5(17)7-4-6(16(18)19)9(20-7)15-3-2-8(14-15)10(11,12)13/h2-5,17H,1H3
InChIKeyWMJPWMXKQRMWRI-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.91
Rot. Bonds3

About 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol

1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol (PubChem CID 115964569) has the molecular formula C10H8F3N3O3S and a molecular weight of 307.25 g/mol. Its IUPAC name is 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
PubChem CID115964569
Molecular FormulaC10H8F3N3O3S
Molecular Weight307.25 g/mol
Exact Mass307.02
IUPAC Name1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C10H8F3N3O3S/c1-5(17)7-4-6(16(18)19)9(20-7)15-3-2-8(14-15)10(11,12)13/h2-5,17H,1H3
InChIKeyWMJPWMXKQRMWRI-UHFFFAOYSA-N
XLogP2.91
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.91
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

(1R)-1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
CID 103942123
(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol
CID 103942135
(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol
CID 103942104
(1R)-1-[4-nitro-5-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
CID 103942106
(1R)-1-(5-imidazol-1-yl-4-nitrothiophen-2-yl)ethanol
CID 103942108
(1S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 63372117
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941536
(1R)-1-[5-(3,4-dimethylpyrrolidin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103942014
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol?
The IUPAC name of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol (CID 115964569) is 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol.
What is the SMILES notation for 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol?
The canonical SMILES for 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(-n2ccc(C(F)(F)F)n2)s1.
What is the InChIKey of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol?
The InChIKey is WMJPWMXKQRMWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3S/c1-5(17)7-4-6(16(18)19)9(20-7)15-3-2-8(14-15)10(11,12)13/h2-5,17H,1H3.
What are the key properties of 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol?
1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol has a molecular weight of 307.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 115964569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).