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

C15H12Cl2N2O2 — CID 60805065

IUPAC4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(C#CCO)c1
InChIInChI=1S/C15H12Cl2N2O2/c1-9-4-5-12(10(7-9)3-2-6-20)19-15(21)13-8-11(16)14(17)18-13/h4-5,7-8,18,20H,6H2,1H3,(H,19,21)
InChIKeyIALSUDHBBXSOOE-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.23
Rot. Bonds2

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

4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 60805065) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
PubChem CID60805065
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(C#CCO)c1
InChIInChI=1S/C15H12Cl2N2O2/c1-9-4-5-12(10(7-9)3-2-6-20)19-15(21)13-8-11(16)14(17)18-13/h4-5,7-8,18,20H,6H2,1H3,(H,19,21)
InChIKeyIALSUDHBBXSOOE-UHFFFAOYSA-N
XLogP3.23
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.23
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-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
1-ethyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrole-2-carboxamide
CID 60803131
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrrole-2-carboxamide
CID 81262734
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 81262739
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylbutanamide
CID 60804524
N-(2-chlorophenyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111785
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81252736
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 81259426
N-[2-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-chlorobenzamide
CID 60812705
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 63079801

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide (CID 60805065) is 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide is Cc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(C#CCO)c1.
What is the InChIKey of 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IALSUDHBBXSOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c1-9-4-5-12(10(7-9)3-2-6-20)19-15(21)13-8-11(16)14(17)18-13/h4-5,7-8,18,20H,6H2,1H3,(H,19,21).
What are the key properties of 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 323.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60805065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).