N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

C14H11Cl2N3O — CID 60803236

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1
InChIInChI=1S/C14H11Cl2N3O/c15-11-8-12(19-13(11)16)14(20)18-10-5-3-9(4-6-10)2-1-7-17/h3-6,8,19H,7,17H2,(H,18,20)
InChIKeyUOFVJBZKJGNIFB-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.88
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (PubChem CID 60803236) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
PubChem CID60803236
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESNCC#Cc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1
InChIInChI=1S/C14H11Cl2N3O/c15-11-8-12(19-13(11)16)14(20)18-10-5-3-9(4-6-10)2-1-7-17/h3-6,8,19H,7,17H2,(H,18,20)
InChIKeyUOFVJBZKJGNIFB-UHFFFAOYSA-N
XLogP2.88
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
CID 82874678
4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
CID 78836902
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214098
2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 61398560
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
N-(3-acetamidophenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31301489
N-(4-bromo-3-methylphenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31302300
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
4,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-2-carboxamide
CID 37167618
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
CID 63211851

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (CID 60803236) is N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is NCC#Cc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The InChIKey is UOFVJBZKJGNIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c15-11-8-12(19-13(11)16)14(20)18-10-5-3-9(4-6-10)2-1-7-17/h3-6,8,19H,7,17H2,(H,18,20).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide has a molecular weight of 308.17 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60803236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).