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

C21H18N6O — CID 164612264

IUPAC4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)o1
InChIInChI=1S/C21H18N6O/c1-14-4-5-19(28-14)18-10-15-11-24-21-17(6-8-23-21)20(15)27(18)16-12-25-26(13-16)9-3-2-7-22/h4-6,8,10-13H,2-3,9H2,1H3,(H,23,24)
InChIKeyFWKNAFWXOMRAMD-UHFFFAOYSA-N
MW370.42 g/mol
LogP4.58
Rot. Bonds5

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

4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile (PubChem CID 164612264) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
PubChem CID164612264
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
SMILESCc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)o1
InChIInChI=1S/C21H18N6O/c1-14-4-5-19(28-14)18-10-15-11-24-21-17(6-8-23-21)20(15)27(18)16-12-25-26(13-16)9-3-2-7-22/h4-6,8,10-13H,2-3,9H2,1H3,(H,23,24)
InChIKeyFWKNAFWXOMRAMD-UHFFFAOYSA-N
XLogP4.58
TPSA88.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile (CID 164612264) is 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile is Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)o1.
What is the InChIKey of 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is FWKNAFWXOMRAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-4-5-19(28-14)18-10-15-11-24-21-17(6-8-23-21)20(15)27(18)16-12-25-26(13-16)9-3-2-7-22/h4-6,8,10-13H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile?
4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 370.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-methylfuran-2-yl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 164612264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).