2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine

C20H27N3 — CID 135136689

IUPAC2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine
SMILESCC(C)n1cc(/C=C/c2cccc(C3CC3)n2)c(C(C)(C)C)n1
InChIInChI=1S/C20H27N3/c1-14(2)23-13-16(19(22-23)20(3,4)5)11-12-17-7-6-8-18(21-17)15-9-10-15/h6-8,11-15H,9-10H2,1-5H3/b12-11+
InChIKeyDWBQAFMZMXFEAZ-VAWYXSNFSA-N
MW309.46 g/mol
LogP5.20
Rot. Bonds4

About 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine

2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine (PubChem CID 135136689) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine.

Molecular Properties

Compound Name2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine
PubChem CID135136689
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine
SMILESCC(C)n1cc(/C=C/c2cccc(C3CC3)n2)c(C(C)(C)C)n1
InChIInChI=1S/C20H27N3/c1-14(2)23-13-16(19(22-23)20(3,4)5)11-12-17-7-6-8-18(21-17)15-9-10-15/h6-8,11-15H,9-10H2,1-5H3/b12-11+
InChIKeyDWBQAFMZMXFEAZ-VAWYXSNFSA-N
XLogP5.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine?
The IUPAC name of 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine (CID 135136689) is 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine.
What is the SMILES notation for 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine?
The canonical SMILES for 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine is CC(C)n1cc(/C=C/c2cccc(C3CC3)n2)c(C(C)(C)C)n1.
What is the InChIKey of 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine?
The InChIKey is DWBQAFMZMXFEAZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H27N3/c1-14(2)23-13-16(19(22-23)20(3,4)5)11-12-17-7-6-8-18(21-17)15-9-10-15/h6-8,11-15H,9-10H2,1-5H3/b12-11+.
What are the key properties of 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine?
2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine has a molecular weight of 309.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)ethenyl]-6-cyclopropylpyridine is sourced from PubChem (CID 135136689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).