N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide

C10H12N2O — CID 131132010

IUPACN-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide
SMILESC#CC(C)NC(=O)c1ccn(C)c1
InChIInChI=1S/C10H12N2O/c1-4-8(2)11-10(13)9-5-6-12(3)7-9/h1,5-8H,2-3H3,(H,11,13)
InChIKeyWBHRXNJIUWGBRE-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.78
Rot. Bonds2

About N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide

N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide (PubChem CID 131132010) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide
PubChem CID131132010
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC NameN-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide
SMILESC#CC(C)NC(=O)c1ccn(C)c1
InChIInChI=1S/C10H12N2O/c1-4-8(2)11-10(13)9-5-6-12(3)7-9/h1,5-8H,2-3H3,(H,11,13)
InChIKeyWBHRXNJIUWGBRE-UHFFFAOYSA-N
XLogP0.78
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.78
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

N-but-3-yn-2-yl-1-methyl-2-oxopyridine-4-carboxamide
CID 104919690
N-but-3-yn-2-yl-6-oxopyran-3-carboxamide
CID 114418995
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
N-but-3-yn-2-yl-5-methylfuran-3-carboxamide
CID 114822800
N-but-3-yn-2-yl-3-fluorobenzamide
CID 114389984
N-but-3-yn-2-yl-3-iodobenzamide
CID 114389760
6-bromo-N-but-3-yn-2-ylpyridine-3-carboxamide
CID 114416382
N-but-3-yn-2-yl-6-oxo-1H-pyridine-3-carboxamide
CID 114389718
4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
CID 114417205
N-(2-aminopropyl)-1-methylpyrrole-3-carboxamide
CID 83617526
(2S)-4-amino-2-[(1-methylpyrrole-3-carbonyl)amino]-4-oxobutanoic acid
CID 110834843
N-but-3-yn-2-yl-4-fluoro-3-sulfanylbenzamide
CID 107036265

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide (CID 131132010) is N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide is C#CC(C)NC(=O)c1ccn(C)c1.
What is the InChIKey of N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide?
The InChIKey is WBHRXNJIUWGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-4-8(2)11-10(13)9-5-6-12(3)7-9/h1,5-8H,2-3H3,(H,11,13).
What are the key properties of N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide?
N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide has a molecular weight of 176.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 131132010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).