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

C14H11Cl2N3O — CID 60803750

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESNCC#Cc1cccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C14H11Cl2N3O/c15-11-8-12(19-13(11)16)14(20)18-10-5-1-3-9(7-10)4-2-6-17/h1,3,5,7-8,19H,6,17H2,(H,18,20)
InChIKeyOCZTYVPBGZPDNX-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.88
Rot. Bonds2

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

N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (PubChem CID 60803750) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
PubChem CID60803750
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESNCC#Cc1cccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1
InChIInChI=1S/C14H11Cl2N3O/c15-11-8-12(19-13(11)16)14(20)18-10-5-1-3-9(7-10)4-2-6-17/h1,3,5,7-8,19H,6,17H2,(H,18,20)
InChIKeyOCZTYVPBGZPDNX-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-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803236
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 107578473
N-(3-acetamidophenyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31301489
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 60803922
4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
CID 78836902
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-fluoro-6-hydroxybenzamide
CID 107016186
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 60805045
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (CID 60803750) is N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is NCC#Cc1cccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The InChIKey is OCZTYVPBGZPDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c15-11-8-12(19-13(11)16)14(20)18-10-5-1-3-9(7-10)4-2-6-17/h1,3,5,7-8,19H,6,17H2,(H,18,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
N-[3-(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-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60803750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).