4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide

C15H12N2O2 — CID 18168150

IUPAC4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C15H12N2O2/c1-3-11-5-4-6-13(7-11)17-15(19)14-8-12(9-16-14)10(2)18/h1,4-9,16H,2H3,(H,17,19)
InChIKeyNULGRLCAYRKBAW-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.45
Rot. Bonds3

About 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide

4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide (PubChem CID 18168150) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide
PubChem CID18168150
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C15H12N2O2/c1-3-11-5-4-6-13(7-11)17-15(19)14-8-12(9-16-14)10(2)18/h1,4-9,16H,2H3,(H,17,19)
InChIKeyNULGRLCAYRKBAW-UHFFFAOYSA-N
XLogP2.45
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-(3-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9072337
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
4-acetyl-N-(4-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 9180228
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
4-acetyl-N-[3-(5-methylpyrazol-1-yl)phenyl]-1H-pyrrole-2-carboxamide
CID 51101782
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid
CID 60862715
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247
4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
CID 86830483
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
4-acetyl-N-(3-chloro-2-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9090081

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide (CID 18168150) is 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide is C#Cc1cccc(NC(=O)c2cc(C(C)=O)c[nH]2)c1.
What is the InChIKey of 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is NULGRLCAYRKBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c1-3-11-5-4-6-13(7-11)17-15(19)14-8-12(9-16-14)10(2)18/h1,4-9,16H,2H3,(H,17,19).
What are the key properties of 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide?
4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 252.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-ethynylphenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18168150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).