(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol

C12H15N3O3S — CID 103942135

IUPAC(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol
SMILESCC(C)c1ccn(-c2sc([C@@H](C)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H15N3O3S/c1-7(2)9-4-5-14(13-9)12-10(15(17)18)6-11(19-12)8(3)16/h4-8,16H,1-3H3/t8-/m1/s1
InChIKeyHBEDAVNCLJXKLC-MRVPVSSYSA-N
MW281.34 g/mol
LogP3.02
Rot. Bonds4

About (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol

(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol (PubChem CID 103942135) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol
PubChem CID103942135
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol
SMILESCC(C)c1ccn(-c2sc([C@@H](C)O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H15N3O3S/c1-7(2)9-4-5-14(13-9)12-10(15(17)18)6-11(19-12)8(3)16/h4-8,16H,1-3H3/t8-/m1/s1
InChIKeyHBEDAVNCLJXKLC-MRVPVSSYSA-N
XLogP3.02
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.02
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
1-[4-nitro-5-[3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]ethanol
CID 115964569
(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
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
1-[5-(2-ethylimidazol-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 112623443
(1R)-1-[4-nitro-5-(4,5,6,7-tetrahydrobenzimidazol-1-yl)thiophen-2-yl]ethanol
CID 103942157
(1R)-1-[4-nitro-5-(3,4,5-trimethylpiperazin-1-yl)thiophen-2-yl]ethanol
CID 104937439
(1S)-1-[5-(4-tert-butylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanol
CID 103941620

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol (CID 103942135) is (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol is CC(C)c1ccn(-c2sc([C@@H](C)O)cc2[N+](=O)[O-])n1.
What is the InChIKey of (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol?
The InChIKey is HBEDAVNCLJXKLC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(2)9-4-5-14(13-9)12-10(15(17)18)6-11(19-12)8(3)16/h4-8,16H,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol?
(1R)-1-[4-nitro-5-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol has a molecular weight of 281.34 g/mol, XLogP of 3.02, 4 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-(3-propan-2-ylpyrazol-1-yl)thiophen-2-yl]ethanol is sourced from PubChem (CID 103942135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).