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

C15H19N3O3 — CID 2237961

IUPAC3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O3/c1-11-15(12(2)17-16-11)5-3-4-10-21-14-8-6-13(7-9-14)18(19)20/h6-9H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyRISPFKNYFJNVKZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.34
Rot. Bonds7

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

3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole (PubChem CID 2237961) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole
PubChem CID2237961
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19N3O3/c1-11-15(12(2)17-16-11)5-3-4-10-21-14-8-6-13(7-9-14)18(19)20/h6-9H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyRISPFKNYFJNVKZ-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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Related Compounds

CID 2057777
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CID 2058016
CID 2058016
CID 2055996
CID 2055996
CID 2056430
CID 2056430
CID 16187655
CID 16187655
CID 2057913
CID 2057913
CID 2058969
CID 2058969
CID 2238014
CID 2238014
CID 23723114
CID 23723114
CID 2057670
CID 2057670
CID 11379226
CID 11379226
CID 2232473
CID 2232473

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole (CID 2237961) is 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole is Cc1n[nH]c(C)c1CCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole?
The InChIKey is RISPFKNYFJNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-15(12(2)17-16-11)5-3-4-10-21-14-8-6-13(7-9-14)18(19)20/h6-9H,3-5,10H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole?
3,5-dimethyl-4-[4-(4-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-(4-nitrophenoxy)butyl]-1H-pyrazole is sourced from PubChem (CID 2237961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).