4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol

C16H30N2O — CID 154613382

IUPAC4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol
SMILESCc1nn(CCCCO)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C16H30N2O/c1-12-13(15(2,3)4)14(16(5,6)7)18(17-12)10-8-9-11-19/h19H,8-11H2,1-7H3
InChIKeyJGKVKUXVYYGKGS-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.56
Rot. Bonds4

About 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol

4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol (PubChem CID 154613382) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol.

Molecular Properties

Compound Name4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol
PubChem CID154613382
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol
SMILESCc1nn(CCCCO)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C16H30N2O/c1-12-13(15(2,3)4)14(16(5,6)7)18(17-12)10-8-9-11-19/h19H,8-11H2,1-7H3
InChIKeyJGKVKUXVYYGKGS-UHFFFAOYSA-N
XLogP3.56
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol?
The IUPAC name of 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol (CID 154613382) is 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol.
What is the SMILES notation for 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol?
The canonical SMILES for 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol is Cc1nn(CCCCO)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol?
The InChIKey is JGKVKUXVYYGKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-12-13(15(2,3)4)14(16(5,6)7)18(17-12)10-8-9-11-19/h19H,8-11H2,1-7H3.
What are the key properties of 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol?
4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol has a molecular weight of 266.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-ditert-butyl-3-methylpyrazol-1-yl)butan-1-ol is sourced from PubChem (CID 154613382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).