3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole

C23H36N2O — CID 91180976

IUPAC3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole
SMILESCCc1c(C)c(C)c(-n2nc(C(C)(C)C)c(CC)c2OC)c(C)c1CC
InChIInChI=1S/C23H36N2O/c1-11-17-14(4)15(5)20(16(6)18(17)12-2)25-22(26-10)19(13-3)21(24-25)23(7,8)9/h11-13H2,1-10H3
InChIKeyDEAXARRGKGCJRD-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.79
Rot. Bonds5

About 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole

3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole (PubChem CID 91180976) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole
PubChem CID91180976
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole
SMILESCCc1c(C)c(C)c(-n2nc(C(C)(C)C)c(CC)c2OC)c(C)c1CC
InChIInChI=1S/C23H36N2O/c1-11-17-14(4)15(5)20(16(6)18(17)12-2)25-22(26-10)19(13-3)21(24-25)23(7,8)9/h11-13H2,1-10H3
InChIKeyDEAXARRGKGCJRD-UHFFFAOYSA-N
XLogP5.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole?
The IUPAC name of 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole (CID 91180976) is 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole.
What is the SMILES notation for 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole?
The canonical SMILES for 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole is CCc1c(C)c(C)c(-n2nc(C(C)(C)C)c(CC)c2OC)c(C)c1CC.
What is the InChIKey of 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole?
The InChIKey is DEAXARRGKGCJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O/c1-11-17-14(4)15(5)20(16(6)18(17)12-2)25-22(26-10)19(13-3)21(24-25)23(7,8)9/h11-13H2,1-10H3.
What are the key properties of 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole?
3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole has a molecular weight of 356.55 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3,4-diethyl-2,5,6-trimethylphenyl)-4-ethyl-5-methoxypyrazole is sourced from PubChem (CID 91180976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).