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

C17H24N2O — CID 2232803

IUPAC4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1cccc(OCCCCc2c(C)n[nH]c2C)c1C
InChIInChI=1S/C17H24N2O/c1-12-8-7-10-17(13(12)2)20-11-6-5-9-16-14(3)18-19-15(16)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,19)
InChIKeyYAKVYPBANGBVEI-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.05
Rot. Bonds6

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

4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 2232803) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
PubChem CID2232803
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1cccc(OCCCCc2c(C)n[nH]c2C)c1C
InChIInChI=1S/C17H24N2O/c1-12-8-7-10-17(13(12)2)20-11-6-5-9-16-14(3)18-19-15(16)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,19)
InChIKeyYAKVYPBANGBVEI-UHFFFAOYSA-N
XLogP4.05
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole (CID 2232803) is 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole is Cc1cccc(OCCCCc2c(C)n[nH]c2C)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is YAKVYPBANGBVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-8-7-10-17(13(12)2)20-11-6-5-9-16-14(3)18-19-15(16)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,19).
What are the key properties of 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 272.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 2232803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).