4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C17H16N6O2 — CID 47016899

IUPAC4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1nnc2n1CCC2
InChIInChI=1S/C17H16N6O2/c1-11-15(12(9-18)17(25-11)22-6-2-3-7-22)16(24)19-10-14-21-20-13-5-4-8-23(13)14/h2-3,6-7H,4-5,8,10H2,1H3,(H,19,24)
InChIKeyAGRWYBYQMGOWKQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.72
Rot. Bonds4

About 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 47016899) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID47016899
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1nnc2n1CCC2
InChIInChI=1S/C17H16N6O2/c1-11-15(12(9-18)17(25-11)22-6-2-3-7-22)16(24)19-10-14-21-20-13-5-4-8-23(13)14/h2-3,6-7H,4-5,8,10H2,1H3,(H,19,24)
InChIKeyAGRWYBYQMGOWKQ-UHFFFAOYSA-N
XLogP1.72
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

Analyze 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 47016899) is 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1nnc2n1CCC2.
What is the InChIKey of 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is AGRWYBYQMGOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-11-15(12(9-18)17(25-11)22-6-2-3-7-22)16(24)19-10-14-21-20-13-5-4-8-23(13)14/h2-3,6-7H,4-5,8,10H2,1H3,(H,19,24).
What are the key properties of 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 47016899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).