4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide

C16H15ClN2O2 — CID 60802662

IUPAC4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccccc1C#CCCO
InChIInChI=1S/C16H15ClN2O2/c1-19-11-13(17)10-15(19)16(21)18-14-8-3-2-6-12(14)7-4-5-9-20/h2-3,6,8,10-11,20H,5,9H2,1H3,(H,18,21)
InChIKeyBJSPAPQJWNKTGW-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.66
Rot. Bonds3

About 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide

4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 60802662) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID60802662
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccccc1C#CCCO
InChIInChI=1S/C16H15ClN2O2/c1-19-11-13(17)10-15(19)16(21)18-14-8-3-2-6-12(14)7-4-5-9-20/h2-3,6,8,10-11,20H,5,9H2,1H3,(H,18,21)
InChIKeyBJSPAPQJWNKTGW-UHFFFAOYSA-N
XLogP2.66
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.66
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

4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
CID 102821179
N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103121232
N-[2-(aminomethyl)phenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 64884680
N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 60804032
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 82746553
N-[2-(4-hydroxybut-1-ynyl)phenyl]-5-methylthiophene-2-carboxamide
CID 60803179
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 54922386
N-[2-(4-hydroxybut-1-ynyl)phenyl]pyridazine-4-carboxamide
CID 104671798
N-[2-(4-hydroxybut-1-ynyl)phenyl]-3-methylthiophene-2-carboxamide
CID 60803351

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 60802662) is 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)Nc1ccccc1C#CCCO.
What is the InChIKey of 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is BJSPAPQJWNKTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-19-11-13(17)10-15(19)16(21)18-14-8-3-2-6-12(14)7-4-5-9-20/h2-3,6,8,10-11,20H,5,9H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 302.76 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60802662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).