3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole

C15H19N3O3 — CID 2232794

IUPAC3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11-13(12(2)17-16-11)7-5-6-10-21-15-9-4-3-8-14(15)18(19)20/h3-4,8-9H,5-7,10H2,1-2H3,(H,16,17)
InChIKeyCBTSLSULCUWYJW-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.34
Rot. Bonds7

About 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole

3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole (PubChem CID 2232794) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole
PubChem CID2232794
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-11-13(12(2)17-16-11)7-5-6-10-21-15-9-4-3-8-14(15)18(19)20/h3-4,8-9H,5-7,10H2,1-2H3,(H,16,17)
InChIKeyCBTSLSULCUWYJW-UHFFFAOYSA-N
XLogP3.34
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole (CID 2232794) is 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole is Cc1n[nH]c(C)c1CCCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole?
The InChIKey is CBTSLSULCUWYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-13(12(2)17-16-11)7-5-6-10-21-15-9-4-3-8-14(15)18(19)20/h3-4,8-9H,5-7,10H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole?
3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole has a molecular weight of 289.33 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(2-nitrophenoxy)butyl]-1H-pyrazole is sourced from PubChem (CID 2232794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).