1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole

C13H14ClN3O3 — CID 50999725

IUPAC1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CCCCOc2ccccc2Cl)c1
InChIInChI=1S/C13H14ClN3O3/c14-12-5-1-2-6-13(12)20-8-4-3-7-16-10-11(9-15-16)17(18)19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyVDSRGXSMBPOILW-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.30
Rot. Bonds7

About 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole

1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole (PubChem CID 50999725) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
PubChem CID50999725
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1cnn(CCCCOc2ccccc2Cl)c1
InChIInChI=1S/C13H14ClN3O3/c14-12-5-1-2-6-13(12)20-8-4-3-7-16-10-11(9-15-16)17(18)19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyVDSRGXSMBPOILW-UHFFFAOYSA-N
XLogP3.30
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole 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-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19281816
4-nitro-1-(5-pyrazol-1-ylpentyl)pyrazole
CID 154229757
4-nitro-1-octylpyrazole
CID 50999936
1-butyl-4-nitropyrazole
CID 50999673
4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
CID 118636159
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
[2-[(4-nitropyrazol-1-yl)methoxy]phenyl]methylidenehydrazine
CID 168530563
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158874069
1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 3710842

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole?
The IUPAC name of 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole (CID 50999725) is 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole?
The canonical SMILES for 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole is O=[N+]([O-])c1cnn(CCCCOc2ccccc2Cl)c1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole?
The InChIKey is VDSRGXSMBPOILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-12-5-1-2-6-13(12)20-8-4-3-7-16-10-11(9-15-16)17(18)19/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole?
1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole has a molecular weight of 295.73 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole is sourced from PubChem (CID 50999725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).