3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine

C21H21N3O — CID 162650130

IUPAC3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
SMILESCn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)cn1
InChIInChI=1S/C21H21N3O/c1-21(2,3)16-7-5-14(6-8-16)17-13-25-19-10-9-18(23-20(17)19)15-11-22-24(4)12-15/h5-13H,1-4H3
InChIKeyVQJUNEANVUYHDU-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.19
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine

3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine (PubChem CID 162650130) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
PubChem CID162650130
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
SMILESCn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)cn1
InChIInChI=1S/C21H21N3O/c1-21(2,3)16-7-5-14(6-8-16)17-13-25-19-10-9-18(23-20(17)19)15-11-22-24(4)12-15/h5-13H,1-4H3
InChIKeyVQJUNEANVUYHDU-UHFFFAOYSA-N
XLogP5.19
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine (CID 162650130) is 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine is Cn1cc(-c2ccc3occ(-c4ccc(C(C)(C)C)cc4)c3n2)cn1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine?
The InChIKey is VQJUNEANVUYHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(2,3)16-7-5-14(6-8-16)17-13-25-19-10-9-18(23-20(17)19)15-11-22-24(4)12-15/h5-13H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine?
3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine has a molecular weight of 331.42 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine is sourced from PubChem (CID 162650130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).