2-[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]acetonitrile

C19H14N6O2 — CID 164628502

IUPAC2-[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]acetonitrile
SMILESN#CCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H14N6O2/c20-4-6-24-10-13(9-23-24)25-16(17-2-1-14(11-26)27-17)7-12-8-22-19-15(18(12)25)3-5-21-19/h1-3,5,7-10,26H,6,11H2,(H,21,22)
InChIKeyLEZRCXPZFMLICL-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.98
Rot. Bonds4

About 2-[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]acetonitrile

2-[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]acetonitrile (PubChem CID 164628502) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-[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]acetonitrile.

Molecular Properties

Compound Name2-[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]acetonitrile
PubChem CID164628502
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name2-[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]acetonitrile
SMILESN#CCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C19H14N6O2/c20-4-6-24-10-13(9-23-24)25-16(17-2-1-14(11-26)27-17)7-12-8-22-19-15(18(12)25)3-5-21-19/h1-3,5,7-10,26H,6,11H2,(H,21,22)
InChIKeyLEZRCXPZFMLICL-UHFFFAOYSA-N
XLogP2.98
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[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]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]acetonitrile?
The IUPAC name of 2-[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]acetonitrile (CID 164628502) is 2-[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]acetonitrile.
What is the SMILES notation for 2-[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]acetonitrile?
The canonical SMILES for 2-[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]acetonitrile is N#CCn1cc(-n2c(-c3ccc(CO)o3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 2-[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]acetonitrile?
The InChIKey is LEZRCXPZFMLICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2/c20-4-6-24-10-13(9-23-24)25-16(17-2-1-14(11-26)27-17)7-12-8-22-19-15(18(12)25)3-5-21-19/h1-3,5,7-10,26H,6,11H2,(H,21,22).
What are the key properties of 2-[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]acetonitrile?
2-[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]acetonitrile has a molecular weight of 358.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]acetonitrile is sourced from PubChem (CID 164628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).