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

C19H15N7O2 — CID 163210518

IUPAC3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3ccc(CO)o3)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H15N7O2/c20-5-1-7-25-10-12(8-23-25)26-17-14-4-6-21-18(14)22-9-15(17)24-19(26)16-3-2-13(11-27)28-16/h2-4,6,8-10,27H,1,7,11H2,(H,21,22)
InChIKeyBSFHEERLQLXBSI-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 163210518) has the molecular formula C19H15N7O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID163210518
Molecular FormulaC19H15N7O2
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3ccc(CO)o3)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H15N7O2/c20-5-1-7-25-10-12(8-23-25)26-17-14-4-6-21-18(14)22-9-15(17)24-19(26)16-3-2-13(11-27)28-16/h2-4,6,8-10,27H,1,7,11H2,(H,21,22)
InChIKeyBSFHEERLQLXBSI-UHFFFAOYSA-N
XLogP2.76
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 163210518) is 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[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)nc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is BSFHEERLQLXBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2/c20-5-1-7-25-10-12(8-23-25)26-17-14-4-6-21-18(14)22-9-15(17)24-19(26)16-3-2-13(11-27)28-16/h2-4,6,8-10,27H,1,7,11H2,(H,21,22).
What are the key properties of 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[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]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 373.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 163210518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).