4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

C15H15N5 — CID 57477904

IUPAC4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC#CCC(CC)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C15H15N5/c1-3-5-12(4-2)20-9-11(8-19-20)14-13-6-7-16-15(13)18-10-17-14/h1,6-10,12H,4-5H2,2H3,(H,16,17,18)
InChIKeyCUAAOHBEUHZSCC-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.80
Rot. Bonds4

About 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 57477904) has the molecular formula C15H15N5 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID57477904
Molecular FormulaC15H15N5
Molecular Weight265.32 g/mol
Exact Mass265.13
IUPAC Name4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESC#CCC(CC)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C15H15N5/c1-3-5-12(4-2)20-9-11(8-19-20)14-13-6-7-16-15(13)18-10-17-14/h1,6-10,12H,4-5H2,2H3,(H,16,17,18)
InChIKeyCUAAOHBEUHZSCC-UHFFFAOYSA-N
XLogP2.80
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87350428
4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91243543
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
CID 134187309
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91503127
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentanedinitrile;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedinitrile
CID 87387711
N,N-dimethyl-6-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyridin-2-amine
CID 91418714

Frequently Asked Questions

What is the IUPAC name of 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 57477904) is 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is C#CCC(CC)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CUAAOHBEUHZSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5/c1-3-5-12(4-2)20-9-11(8-19-20)14-13-6-7-16-15(13)18-10-17-14/h1,6-10,12H,4-5H2,2H3,(H,16,17,18).
What are the key properties of 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 265.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 57477904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).