2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile

C18H12N6O2S — CID 140515308

IUPAC2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile
SMILESN#CC(C(n1cc(-c2ncnc3[nH]ccc23)cn1)=S(=O)=O)c1ccccc1
InChIInChI=1S/C18H12N6O2S/c19-8-15(12-4-2-1-3-5-12)18(27(25)26)24-10-13(9-23-24)16-14-6-7-20-17(14)22-11-21-16/h1-7,9-11,15H,(H,20,21,22)
InChIKeyCLZNGJAKDVRVKT-UHFFFAOYSA-N
MW376.40 g/mol
LogP1.99
Rot. Bonds3

About 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile

2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile (PubChem CID 140515308) has the molecular formula C18H12N6O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile.

Molecular Properties

Compound Name2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile
PubChem CID140515308
Molecular FormulaC18H12N6O2S
Molecular Weight376.40 g/mol
Exact Mass376.07
IUPAC Name2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile
SMILESN#CC(C(n1cc(-c2ncnc3[nH]ccc23)cn1)=S(=O)=O)c1ccccc1
InChIInChI=1S/C18H12N6O2S/c19-8-15(12-4-2-1-3-5-12)18(27(25)26)24-10-13(9-23-24)16-14-6-7-20-17(14)22-11-21-16/h1-7,9-11,15H,(H,20,21,22)
InChIKeyCLZNGJAKDVRVKT-UHFFFAOYSA-N
XLogP1.99
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid
CID 175691880
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 57477866
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597647
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile?
The IUPAC name of 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile (CID 140515308) is 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile.
What is the SMILES notation for 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile?
The canonical SMILES for 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile is N#CC(C(n1cc(-c2ncnc3[nH]ccc23)cn1)=S(=O)=O)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile?
The InChIKey is CLZNGJAKDVRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O2S/c19-8-15(12-4-2-1-3-5-12)18(27(25)26)24-10-13(9-23-24)16-14-6-7-20-17(14)22-11-21-16/h1-7,9-11,15H,(H,20,21,22).
What are the key properties of 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile?
2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile has a molecular weight of 376.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-sulfonylpropanenitrile is sourced from PubChem (CID 140515308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).