1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole

C17H23N3 — CID 71101716

IUPAC1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole
SMILESCC(C)(C)n1cc(-c2cccc(N3CCCC3)c2)cn1
InChIInChI=1S/C17H23N3/c1-17(2,3)20-13-15(12-18-20)14-7-6-8-16(11-14)19-9-4-5-10-19/h6-8,11-13H,4-5,9-10H2,1-3H3
InChIKeyVHUQNLFREUYTMO-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.91
Rot. Bonds2

About 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole

1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole (PubChem CID 71101716) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole
PubChem CID71101716
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole
SMILESCC(C)(C)n1cc(-c2cccc(N3CCCC3)c2)cn1
InChIInChI=1S/C17H23N3/c1-17(2,3)20-13-15(12-18-20)14-7-6-8-16(11-14)19-9-4-5-10-19/h6-8,11-13H,4-5,9-10H2,1-3H3
InChIKeyVHUQNLFREUYTMO-UHFFFAOYSA-N
XLogP3.91
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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US11091488, Example 20
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole?
The IUPAC name of 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole (CID 71101716) is 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole?
The canonical SMILES for 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole is CC(C)(C)n1cc(-c2cccc(N3CCCC3)c2)cn1.
What is the InChIKey of 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole?
The InChIKey is VHUQNLFREUYTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-17(2,3)20-13-15(12-18-20)14-7-6-8-16(11-14)19-9-4-5-10-19/h6-8,11-13H,4-5,9-10H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole?
1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole has a molecular weight of 269.39 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-pyrrolidin-1-ylphenyl)pyrazole is sourced from PubChem (CID 71101716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).