4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide

C14H19BrN2O — CID 114202530

IUPAC4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide
SMILESC#CC(NC(=O)c1cc(Br)cn1CCC)C(C)C
InChIInChI=1S/C14H19BrN2O/c1-5-7-17-9-11(15)8-13(17)14(18)16-12(6-2)10(3)4/h2,8-10,12H,5,7H2,1,3-4H3,(H,16,18)
InChIKeyVNTZMDYEZWLDSV-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.05
Rot. Bonds5

About 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide

4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide (PubChem CID 114202530) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide
PubChem CID114202530
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide
SMILESC#CC(NC(=O)c1cc(Br)cn1CCC)C(C)C
InChIInChI=1S/C14H19BrN2O/c1-5-7-17-9-11(15)8-13(17)14(18)16-12(6-2)10(3)4/h2,8-10,12H,5,7H2,1,3-4H3,(H,16,18)
InChIKeyVNTZMDYEZWLDSV-UHFFFAOYSA-N
XLogP3.05
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 54950997
4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
CID 107864120
4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
CID 113495836
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 61022215
4-bromo-N-(1-imidazol-1-ylpropan-2-yl)-1-propylpyrrole-2-carboxamide
CID 60955287
4-bromo-N-piperidin-1-yl-1-propylpyrrole-2-carboxamide
CID 83017011
4-bromo-N-hex-1-yn-3-yl-1-methylpyrrole-2-carboxamide
CID 103529082
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide (CID 114202530) is 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide is C#CC(NC(=O)c1cc(Br)cn1CCC)C(C)C.
What is the InChIKey of 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide?
The InChIKey is VNTZMDYEZWLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-5-7-17-9-11(15)8-13(17)14(18)16-12(6-2)10(3)4/h2,8-10,12H,5,7H2,1,3-4H3,(H,16,18).
What are the key properties of 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide?
4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide has a molecular weight of 311.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 114202530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).