1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol

C14H17N3O4 — CID 116541882

IUPAC1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
SMILESCc1cc(COc2ccc([N+](=O)[O-])cc2C(C)O)n(C)n1
InChIInChI=1S/C14H17N3O4/c1-9-6-12(16(3)15-9)8-21-14-5-4-11(17(19)20)7-13(14)10(2)18/h4-7,10,18H,8H2,1-3H3
InChIKeyQFCGTLJDCYHUHA-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol

1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol (PubChem CID 116541882) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
PubChem CID116541882
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
SMILESCc1cc(COc2ccc([N+](=O)[O-])cc2C(C)O)n(C)n1
InChIInChI=1S/C14H17N3O4/c1-9-6-12(16(3)15-9)8-21-14-5-4-11(17(19)20)7-13(14)10(2)18/h4-7,10,18H,8H2,1-3H3
InChIKeyQFCGTLJDCYHUHA-UHFFFAOYSA-N
XLogP2.27
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.27
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

(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890302
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541942
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158
1-[2-[(3-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 116541889
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 116541977
(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
CID 104890022
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The IUPAC name of 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol (CID 116541882) is 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol.
What is the SMILES notation for 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The canonical SMILES for 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol is Cc1cc(COc2ccc([N+](=O)[O-])cc2C(C)O)n(C)n1.
What is the InChIKey of 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The InChIKey is QFCGTLJDCYHUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-6-12(16(3)15-9)8-21-14-5-4-11(17(19)20)7-13(14)10(2)18/h4-7,10,18H,8H2,1-3H3.
What are the key properties of 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol has a molecular weight of 291.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol is sourced from PubChem (CID 116541882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).