3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole

C28H36N2O4 — CID 71161145

IUPAC3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
SMILESCCCCOc1cc(OCCCC)c(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)cc1CC
InChIInChI=1S/C28H36N2O4/c1-5-8-12-31-24-18-25(32-13-9-6-2)22(16-20(24)7-3)28-27(19(4)29-30-28)21-10-11-23-26(17-21)34-15-14-33-23/h10-11,16-18H,5-9,12-15H2,1-4H3,(H,29,30)
InChIKeyWUKLCEXPVMBBII-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.74
Rot. Bonds11

About 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole

3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole (PubChem CID 71161145) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
PubChem CID71161145
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
SMILESCCCCOc1cc(OCCCC)c(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)cc1CC
InChIInChI=1S/C28H36N2O4/c1-5-8-12-31-24-18-25(32-13-9-6-2)22(16-20(24)7-3)28-27(19(4)29-30-28)21-10-11-23-26(17-21)34-15-14-33-23/h10-11,16-18H,5-9,12-15H2,1-4H3,(H,29,30)
InChIKeyWUKLCEXPVMBBII-UHFFFAOYSA-N
XLogP6.74
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole (CID 71161145) is 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole is CCCCOc1cc(OCCCC)c(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)cc1CC.
What is the InChIKey of 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
The InChIKey is WUKLCEXPVMBBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-8-12-31-24-18-25(32-13-9-6-2)22(16-20(24)7-3)28-27(19(4)29-30-28)21-10-11-23-26(17-21)34-15-14-33-23/h10-11,16-18H,5-9,12-15H2,1-4H3,(H,29,30).
What are the key properties of 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole?
3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole has a molecular weight of 464.61 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 71161145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).