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

C12H15N3O4S — CID 104893661

IUPAC(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol
SMILESCC(C)n1cc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H15N3O4S/c1-7(2)14-6-9(5-13-14)19-12-10(15(17)18)4-11(20-12)8(3)16/h4-8,16H,1-3H3/t8-/m1/s1
InChIKeyGQKQYRDQRISQGK-MRVPVSSYSA-N
MW297.34 g/mol
LogP3.28
Rot. Bonds5

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

(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol (PubChem CID 104893661) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol
PubChem CID104893661
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol
SMILESCC(C)n1cc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H15N3O4S/c1-7(2)14-6-9(5-13-14)19-12-10(15(17)18)4-11(20-12)8(3)16/h4-8,16H,1-3H3/t8-/m1/s1
InChIKeyGQKQYRDQRISQGK-MRVPVSSYSA-N
XLogP3.28
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
CID 103942197
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
(1R)-1-[5-[3-(methoxymethyl)phenoxy]-4-nitrothiophen-2-yl]ethanol
CID 103942325

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol (CID 104893661) is (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol is CC(C)n1cc(Oc2sc([C@@H](C)O)cc2[N+](=O)[O-])cn1.
What is the InChIKey of (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol?
The InChIKey is GQKQYRDQRISQGK-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7(2)14-6-9(5-13-14)19-12-10(15(17)18)4-11(20-12)8(3)16/h4-8,16H,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol?
(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol has a molecular weight of 297.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol is sourced from PubChem (CID 104893661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).