3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

C20H16N6O2 — CID 164617535

IUPAC3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H16N6O2/c21-5-1-7-25-11-14(10-24-25)26-17(18-3-2-15(12-27)28-18)8-13-9-23-20-16(19(13)26)4-6-22-20/h2-4,6,8-11,27H,1,7,12H2,(H,22,23)
InChIKeyOQEZWTOOPWPTMC-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164617535) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID164617535
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H16N6O2/c21-5-1-7-25-11-14(10-24-25)26-17(18-3-2-15(12-27)28-18)8-13-9-23-20-16(19(13)26)4-6-22-20/h2-4,6,8-11,27H,1,7,12H2,(H,22,23)
InChIKeyOQEZWTOOPWPTMC-UHFFFAOYSA-N
XLogP3.37
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 164617535) is 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is OQEZWTOOPWPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c21-5-1-7-25-11-14(10-24-25)26-17(18-3-2-15(12-27)28-18)8-13-9-23-20-16(19(13)26)4-6-22-20/h2-4,6,8-11,27H,1,7,12H2,(H,22,23).
What are the key properties of 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 372.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164617535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).