N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide

C11H17N5O — CID 61344561

IUPACN-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cccc1C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C11H17N5O/c1-9(2)16-8-3-5-10(16)11(17)13-6-4-7-14-15-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,13,17)
InChIKeyKGDOWOZXMNCNHK-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.50
Rot. Bonds6

About N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide

N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 61344561) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID61344561
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC NameN-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cccc1C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C11H17N5O/c1-9(2)16-8-3-5-10(16)11(17)13-6-4-7-14-15-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,13,17)
InChIKeyKGDOWOZXMNCNHK-UHFFFAOYSA-N
XLogP2.50
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 61344561) is N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cccc1C(=O)NCCCN=[N+]=[N-].
What is the InChIKey of N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is KGDOWOZXMNCNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-9(2)16-8-3-5-10(16)11(17)13-6-4-7-14-15-12/h3,5,8-9H,4,6-7H2,1-2H3,(H,13,17).
What are the key properties of N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 235.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 61344561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).