4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide

C14H10Cl2N2O — CID 78836902

IUPAC4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCC#Cc1ccccc1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H10Cl2N2O/c15-11-9-12(18-13(11)16)14(19)17-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,18H,8H2,(H,17,19)
InChIKeyWYBPOBWOFBENGZ-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.10
Rot. Bonds2

About 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide

4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide (PubChem CID 78836902) has the molecular formula C14H10Cl2N2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
PubChem CID78836902
Molecular FormulaC14H10Cl2N2O
Molecular Weight293.15 g/mol
Exact Mass292.02
IUPAC Name4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NCC#Cc1ccccc1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C14H10Cl2N2O/c15-11-9-12(18-13(11)16)14(19)17-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,18H,8H2,(H,17,19)
InChIKeyWYBPOBWOFBENGZ-UHFFFAOYSA-N
XLogP3.10
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-(3-phenylprop-2-ynyl)pyridine-2-carboxamide
CID 47144055
N-[4-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803236
N-[3-(3-aminoprop-1-ynyl)phenyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 60803750
3,5-diacetamido-N-(3-phenylprop-2-ynyl)benzamide
CID 51332394
2-(4-chlorophenyl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51325787
N-(3-phenylprop-2-ynyl)-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 87034067
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide
CID 90551749
4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 78852900
3-(benzylsulfamoyl)-4-chloro-N-(3-phenylprop-2-ynyl)benzamide
CID 24615553
4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063917
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide (CID 78836902) is 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide is O=C(NCC#Cc1ccccc1)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
The InChIKey is WYBPOBWOFBENGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O/c15-11-9-12(18-13(11)16)14(19)17-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,18H,8H2,(H,17,19).
What are the key properties of 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide has a molecular weight of 293.15 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 78836902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).