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

C13H15N3O4 — CID 116541942

IUPAC1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCc1ccn(C)n1
InChIInChI=1S/C13H15N3O4/c1-9(17)12-7-11(16(18)19)3-4-13(12)20-8-10-5-6-15(2)14-10/h3-7,9,17H,8H2,1-2H3
InChIKeyWIIPWTTWOHGJPC-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.96
Rot. Bonds5

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

1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol (PubChem CID 116541942) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
PubChem CID116541942
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])ccc1OCc1ccn(C)n1
InChIInChI=1S/C13H15N3O4/c1-9(17)12-7-11(16(18)19)3-4-13(12)20-8-10-5-6-15(2)14-10/h3-7,9,17H,8H2,1-2H3
InChIKeyWIIPWTTWOHGJPC-UHFFFAOYSA-N
XLogP1.96
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.96
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'}

Analyze 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
1-[5-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 82866339
1-[5-nitro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanol
CID 116541977
1-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 116541882
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890302
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
CID 104890022
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The IUPAC name of 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol (CID 116541942) is 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol.
What is the SMILES notation for 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The canonical SMILES for 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol is CC(O)c1cc([N+](=O)[O-])ccc1OCc1ccn(C)n1.
What is the InChIKey of 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
The InChIKey is WIIPWTTWOHGJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(17)12-7-11(16(18)19)3-4-13(12)20-8-10-5-6-15(2)14-10/h3-7,9,17H,8H2,1-2H3.
What are the key properties of 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol?
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol has a molecular weight of 277.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanol is sourced from PubChem (CID 116541942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).