(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol

C9H9N3O3S — CID 103942104

IUPAC(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(-n2cccn2)s1
InChIInChI=1S/C9H9N3O3S/c1-6(13)8-5-7(12(14)15)9(16-8)11-4-2-3-10-11/h2-6,13H,1H3/t6-/m1/s1
InChIKeyHMQMACGIUMWOLF-ZCFIWIBFSA-N
MW239.26 g/mol
LogP1.90
Rot. Bonds3

About (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol

(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol (PubChem CID 103942104) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol
PubChem CID103942104
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(-n2cccn2)s1
InChIInChI=1S/C9H9N3O3S/c1-6(13)8-5-7(12(14)15)9(16-8)11-4-2-3-10-11/h2-6,13H,1H3/t6-/m1/s1
InChIKeyHMQMACGIUMWOLF-ZCFIWIBFSA-N
XLogP1.90
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.90
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-(1,2,4-triazol-1-yl)thiophen-2-yl]ethanol
CID 103942106
(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol
CID 103942135
(1R)-1-(5-imidazol-1-yl-4-nitrothiophen-2-yl)ethanol
CID 103942108
1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
CID 115964569
(1R)-1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
CID 103942123
1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623443
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]piperidin-4-ol
CID 113355846
(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
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
4-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-3,3-dimethylpiperazine-2,6-dione
CID 115964537

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol?
The IUPAC name of (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol (CID 103942104) is (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol.
What is the SMILES notation for (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol?
The canonical SMILES for (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol is C[C@@H](O)c1cc([N+](=O)[O-])c(-n2cccn2)s1.
What is the InChIKey of (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol?
The InChIKey is HMQMACGIUMWOLF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-6(13)8-5-7(12(14)15)9(16-8)11-4-2-3-10-11/h2-6,13H,1H3/t6-/m1/s1.
What are the key properties of (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol?
(1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol has a molecular weight of 239.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanol is sourced from PubChem (CID 103942104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).