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

C17H12N6OS — CID 44626034

IUPAC3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1csc(C=O)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H12N6OS/c18-3-1-15(11-5-13(8-24)25-9-11)23-7-12(6-22-23)16-14-2-4-19-17(14)21-10-20-16/h2,4-10,15H,1H2,(H,19,20,21)
InChIKeyABPKTQVYTSFZQN-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.20
Rot. Bonds5

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

3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 44626034) has the molecular formula C17H12N6OS and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID44626034
Molecular FormulaC17H12N6OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1csc(C=O)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H12N6OS/c18-3-1-15(11-5-13(8-24)25-9-11)23-7-12(6-22-23)16-14-2-4-19-17(14)21-10-20-16/h2,4-10,15H,1H2,(H,19,20,21)
InChIKeyABPKTQVYTSFZQN-UHFFFAOYSA-N
XLogP3.20
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477808
3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477857
3-(furan-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 68907553
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile;2,2,2-trifluoroacetic acid
CID 87066464
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597389
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174581340
3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
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(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 118324900
6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 66597815

Frequently Asked Questions

What is the IUPAC name of 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 44626034) is 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(c1csc(C=O)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is ABPKTQVYTSFZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6OS/c18-3-1-15(11-5-13(8-24)25-9-11)23-7-12(6-22-23)16-14-2-4-19-17(14)21-10-20-16/h2,4-10,15H,1H2,(H,19,20,21).
What are the key properties of 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 348.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 44626034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).