4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide

C13H17ClN2O — CID 106223263

IUPAC4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H17ClN2O/c1-4-5-6-7-15-13(17)12-8-11(14)9-16(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,15,17)
InChIKeyTWQSODUAFMBZSX-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide

4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 106223263) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID106223263
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H17ClN2O/c1-4-5-6-7-15-13(17)12-8-11(14)9-16(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,15,17)
InChIKeyTWQSODUAFMBZSX-UHFFFAOYSA-N
XLogP2.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide 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-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide (CID 106223263) is 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide is C#CCCCNC(=O)c1cc(Cl)cn1C(C)C.
What is the InChIKey of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is TWQSODUAFMBZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-4-5-6-7-15-13(17)12-8-11(14)9-16(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,15,17).
What are the key properties of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 252.74 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 106223263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).