2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol

C20H30N2O — CID 135997365

IUPAC2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol
SMILESCCCn1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C20H30N2O/c1-8-10-22-11-9-17(21-22)14-12-15(19(2,3)4)18(23)16(13-14)20(5,6)7/h9,11-13,23H,8,10H2,1-7H3
InChIKeyNSULVQUUILUAQF-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.26
Rot. Bonds3

About 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol

2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol (PubChem CID 135997365) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol
PubChem CID135997365
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol
SMILESCCCn1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C20H30N2O/c1-8-10-22-11-9-17(21-22)14-12-15(19(2,3)4)18(23)16(13-14)20(5,6)7/h9,11-13,23H,8,10H2,1-7H3
InChIKeyNSULVQUUILUAQF-UHFFFAOYSA-N
XLogP5.26
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol (CID 135997365) is 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol is CCCn1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol?
The InChIKey is NSULVQUUILUAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-8-10-22-11-9-17(21-22)14-12-15(19(2,3)4)18(23)16(13-14)20(5,6)7/h9,11-13,23H,8,10H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol?
2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol has a molecular weight of 314.47 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol is sourced from PubChem (CID 135997365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).