2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol

C12H14N4O3 — CID 2802408

IUPAC2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol
SMILESCc1nn(-c2ccccc2)c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-9-11(16(18)19)12(13-7-8-17)15(14-9)10-5-3-2-4-6-10/h2-6,13,17H,7-8H2,1H3
InChIKeyOERKUQZODCZVHL-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.49
Rot. Bonds5

About 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol

2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol (PubChem CID 2802408) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol
PubChem CID2802408
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol
SMILESCc1nn(-c2ccccc2)c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-9-11(16(18)19)12(13-7-8-17)15(14-9)10-5-3-2-4-6-10/h2-6,13,17H,7-8H2,1H3
InChIKeyOERKUQZODCZVHL-UHFFFAOYSA-N
XLogP1.49
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol?
The IUPAC name of 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol (CID 2802408) is 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol is Cc1nn(-c2ccccc2)c(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol?
The InChIKey is OERKUQZODCZVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9-11(16(18)19)12(13-7-8-17)15(14-9)10-5-3-2-4-6-10/h2-6,13,17H,7-8H2,1H3.
What are the key properties of 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol?
2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol has a molecular weight of 262.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-nitro-1-phenylpyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 2802408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).