N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide

C16H15ClN2O2 — CID 81268033

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2C#CCO)n1C
InChIInChI=1S/C16H15ClN2O2/c1-11-5-8-15(19(11)2)16(21)18-14-10-13(17)7-6-12(14)4-3-9-20/h5-8,10,20H,9H2,1-2H3,(H,18,21)
InChIKeyANKVNHBVERQLQA-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.58
Rot. Bonds2

About N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 81268033) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
PubChem CID81268033
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)ccc2C#CCO)n1C
InChIInChI=1S/C16H15ClN2O2/c1-11-5-8-15(19(11)2)16(21)18-14-10-13(17)7-6-12(14)4-3-9-20/h5-8,10,20H,9H2,1-2H3,(H,18,21)
InChIKeyANKVNHBVERQLQA-UHFFFAOYSA-N
XLogP2.58
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylimidazole-4-carboxamide
CID 103511804
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 60804713
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
5-chloro-N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]furan-2-carboxamide
CID 81263366
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 102820804
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828211
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 60802463
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxythiophene-2-carboxamide
CID 81270159
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 81267902

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide (CID 81268033) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide is Cc1ccc(C(=O)Nc2cc(Cl)ccc2C#CCO)n1C.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is ANKVNHBVERQLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-11-5-8-15(19(11)2)16(21)18-14-10-13(17)7-6-12(14)4-3-9-20/h5-8,10,20H,9H2,1-2H3,(H,18,21).
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 302.76 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 81268033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).