3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C25H26N6O2S — CID 174581340

IUPAC3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCC(C)CC=CCS(=O)(=O)c1cccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C25H26N6O2S/c1-18(2)6-3-4-13-34(32,33)21-8-5-7-19(14-21)23(9-11-26)31-16-20(15-30-31)24-22-10-12-27-25(22)29-17-28-24/h3-5,7-8,10,12,14-18,23H,6,9,13H2,1-2H3,(H,27,28,29)
InChIKeyHLIOECFVYWIFJE-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.70
Rot. Bonds9

About 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 174581340) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID174581340
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESCC(C)CC=CCS(=O)(=O)c1cccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C25H26N6O2S/c1-18(2)6-3-4-13-34(32,33)21-8-5-7-19(14-21)23(9-11-26)31-16-20(15-30-31)24-22-10-12-27-25(22)29-17-28-24/h3-5,7-8,10,12,14-18,23H,6,9,13H2,1-2H3,(H,27,28,29)
InChIKeyHLIOECFVYWIFJE-UHFFFAOYSA-N
XLogP4.70
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 174581340) is 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is CC(C)CC=CCS(=O)(=O)c1cccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)c1.
What is the InChIKey of 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is HLIOECFVYWIFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-18(2)6-3-4-13-34(32,33)21-8-5-7-19(14-21)23(9-11-26)31-16-20(15-30-31)24-22-10-12-27-25(22)29-17-28-24/h3-5,7-8,10,12,14-18,23H,6,9,13H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 474.59 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 174581340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).