1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol

C25H44N4O — CID 68778773

IUPAC1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol
SMILESCC(C)(C)c1cc(C(C)(C)C)n(CC(O)Cn2nc(C(C)(C)C)cc2C(C)(C)C)n1
InChIInChI=1S/C25H44N4O/c1-22(2,3)18-13-20(24(7,8)9)28(26-18)15-17(30)16-29-21(25(10,11)12)14-19(27-29)23(4,5)6/h13-14,17,30H,15-16H2,1-12H3
InChIKeyVMWOCDJKBJEGIH-UHFFFAOYSA-N
MW416.65 g/mol
LogP5.33
Rot. Bonds4

About 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol

1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol (PubChem CID 68778773) has the molecular formula C25H44N4O and a molecular weight of 416.65 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol
PubChem CID68778773
Molecular FormulaC25H44N4O
Molecular Weight416.65 g/mol
Exact Mass416.35
IUPAC Name1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol
SMILESCC(C)(C)c1cc(C(C)(C)C)n(CC(O)Cn2nc(C(C)(C)C)cc2C(C)(C)C)n1
InChIInChI=1S/C25H44N4O/c1-22(2,3)18-13-20(24(7,8)9)28(26-18)15-17(30)16-29-21(25(10,11)12)14-19(27-29)23(4,5)6/h13-14,17,30H,15-16H2,1-12H3
InChIKeyVMWOCDJKBJEGIH-UHFFFAOYSA-N
XLogP5.33
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol?
The IUPAC name of 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol (CID 68778773) is 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol is CC(C)(C)c1cc(C(C)(C)C)n(CC(O)Cn2nc(C(C)(C)C)cc2C(C)(C)C)n1.
What is the InChIKey of 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol?
The InChIKey is VMWOCDJKBJEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O/c1-22(2,3)18-13-20(24(7,8)9)28(26-18)15-17(30)16-29-21(25(10,11)12)14-19(27-29)23(4,5)6/h13-14,17,30H,15-16H2,1-12H3.
What are the key properties of 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol?
1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol has a molecular weight of 416.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-ditert-butylpyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 68778773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).