5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole

C17H25N3O — CID 166833917

IUPAC5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole
SMILESCc1ccc(CC2CCOC2)n1-c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C17H25N3O/c1-12-5-6-14(9-13-7-8-21-11-13)20(12)16-10-15(18-19-16)17(2,3)4/h5-6,10,13H,7-9,11H2,1-4H3,(H,18,19)
InChIKeyLILXWSLDGUQRCB-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.39
Rot. Bonds3

About 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole

5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole (PubChem CID 166833917) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole
PubChem CID166833917
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole
SMILESCc1ccc(CC2CCOC2)n1-c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C17H25N3O/c1-12-5-6-14(9-13-7-8-21-11-13)20(12)16-10-15(18-19-16)17(2,3)4/h5-6,10,13H,7-9,11H2,1-4H3,(H,18,19)
InChIKeyLILXWSLDGUQRCB-UHFFFAOYSA-N
XLogP3.39
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole?
The IUPAC name of 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole (CID 166833917) is 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole is Cc1ccc(CC2CCOC2)n1-c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole?
The InChIKey is LILXWSLDGUQRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-5-6-14(9-13-7-8-21-11-13)20(12)16-10-15(18-19-16)17(2,3)4/h5-6,10,13H,7-9,11H2,1-4H3,(H,18,19).
What are the key properties of 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole?
5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole has a molecular weight of 287.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-methyl-5-(oxolan-3-ylmethyl)pyrrol-1-yl]-1H-pyrazole is sourced from PubChem (CID 166833917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).