4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile

C21H14N8O — CID 57477808

IUPAC4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
SMILESN#CCOc1ccc(C#N)cc1C(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C21H14N8O/c22-5-3-18(17-9-14(10-24)1-2-19(17)30-8-6-23)29-12-15(11-28-29)20-16-4-7-25-21(16)27-13-26-20/h1-2,4,7,9,11-13,18H,3,8H2,(H,25,26,27)
InChIKeyXPKQBAHJYSCQJF-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.10
Rot. Bonds6

About 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile

4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile (PubChem CID 57477808) has the molecular formula C21H14N8O and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
PubChem CID57477808
Molecular FormulaC21H14N8O
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
SMILESN#CCOc1ccc(C#N)cc1C(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C21H14N8O/c22-5-3-18(17-9-14(10-24)1-2-19(17)30-8-6-23)29-12-15(11-28-29)20-16-4-7-25-21(16)27-13-26-20/h1-2,4,7,9,11-13,18H,3,8H2,(H,25,26,27)
InChIKeyXPKQBAHJYSCQJF-UHFFFAOYSA-N
XLogP3.10
TPSA139.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile (CID 57477808) is 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile is N#CCOc1ccc(C#N)cc1C(CC#N)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
The InChIKey is XPKQBAHJYSCQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N8O/c22-5-3-18(17-9-14(10-24)1-2-19(17)30-8-6-23)29-12-15(11-28-29)20-16-4-7-25-21(16)27-13-26-20/h1-2,4,7,9,11-13,18H,3,8H2,(H,25,26,27).
What are the key properties of 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile?
4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile has a molecular weight of 394.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 57477808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).