[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol

C12H12ClN3O3 — CID 178141630

IUPAC[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol
SMILESO=[N+]([O-])c1cn(CCc2ccccc2Cl)nc1CO
InChIInChI=1S/C12H12ClN3O3/c13-10-4-2-1-3-9(10)5-6-15-7-12(16(18)19)11(8-17)14-15/h1-4,7,17H,5-6,8H2
InChIKeyLLRWITPGDORSKE-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.18
Rot. Bonds5

About [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol

[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol (PubChem CID 178141630) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol
PubChem CID178141630
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol
SMILESO=[N+]([O-])c1cn(CCc2ccccc2Cl)nc1CO
InChIInChI=1S/C12H12ClN3O3/c13-10-4-2-1-3-9(10)5-6-15-7-12(16(18)19)11(8-17)14-15/h1-4,7,17H,5-6,8H2
InChIKeyLLRWITPGDORSKE-UHFFFAOYSA-N
XLogP2.18
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol?
The IUPAC name of [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol (CID 178141630) is [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol.
What is the SMILES notation for [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol?
The canonical SMILES for [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol is O=[N+]([O-])c1cn(CCc2ccccc2Cl)nc1CO.
What is the InChIKey of [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol?
The InChIKey is LLRWITPGDORSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-10-4-2-1-3-9(10)5-6-15-7-12(16(18)19)11(8-17)14-15/h1-4,7,17H,5-6,8H2.
What are the key properties of [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol?
[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol has a molecular weight of 281.70 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol is sourced from PubChem (CID 178141630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).