N-(3-aminopropyl)-3H-pyrrole-4-carboxamide

C8H13N3O — CID 157298632

IUPACN-(3-aminopropyl)-3H-pyrrole-4-carboxamide
SMILESNCCCNC(=O)C1=CN=CC1
InChIInChI=1S/C8H13N3O/c9-3-1-4-11-8(12)7-2-5-10-6-7/h5-6H,1-4,9H2,(H,11,12)
InChIKeyXQUKBAFSGBFBIP-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.19
Rot. Bonds4

About N-(3-aminopropyl)-3H-pyrrole-4-carboxamide

N-(3-aminopropyl)-3H-pyrrole-4-carboxamide (PubChem CID 157298632) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is N-(3-aminopropyl)-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3H-pyrrole-4-carboxamide
PubChem CID157298632
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameN-(3-aminopropyl)-3H-pyrrole-4-carboxamide
SMILESNCCCNC(=O)C1=CN=CC1
InChIInChI=1S/C8H13N3O/c9-3-1-4-11-8(12)7-2-5-10-6-7/h5-6H,1-4,9H2,(H,11,12)
InChIKeyXQUKBAFSGBFBIP-UHFFFAOYSA-N
XLogP-0.19
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3H-pyrrole-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-3H-pyrrole-4-carboxamide (CID 157298632) is N-(3-aminopropyl)-3H-pyrrole-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-3H-pyrrole-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-3H-pyrrole-4-carboxamide is NCCCNC(=O)C1=CN=CC1.
What is the InChIKey of N-(3-aminopropyl)-3H-pyrrole-4-carboxamide?
The InChIKey is XQUKBAFSGBFBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-3-1-4-11-8(12)7-2-5-10-6-7/h5-6H,1-4,9H2,(H,11,12).
What are the key properties of N-(3-aminopropyl)-3H-pyrrole-4-carboxamide?
N-(3-aminopropyl)-3H-pyrrole-4-carboxamide has a molecular weight of 167.21 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 157298632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).