4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide

C15H12ClFN2O2 — CID 65432162

IUPAC4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H12ClFN2O2/c1-19-9-11(16)7-14(19)15(21)18-12-5-4-10(3-2-6-20)13(17)8-12/h4-5,7-9,20H,6H2,1H3,(H,18,21)
InChIKeyDGLGUTVMZBRPAW-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.41
Rot. Bonds2

About 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide

4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 65432162) has the molecular formula C15H12ClFN2O2 and a molecular weight of 306.72 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID65432162
Molecular FormulaC15H12ClFN2O2
Molecular Weight306.72 g/mol
Exact Mass306.06
IUPAC Name4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(C#CCO)c(F)c1
InChIInChI=1S/C15H12ClFN2O2/c1-19-9-11(16)7-14(19)15(21)18-12-5-4-10(3-2-6-20)13(17)8-12/h4-5,7-9,20H,6H2,1H3,(H,18,21)
InChIKeyDGLGUTVMZBRPAW-UHFFFAOYSA-N
XLogP2.41
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.41
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-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65434492
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 65433326
3-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404140
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]azepane-1-carboxamide
CID 79157683
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 65433519
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methoxyacetamide
CID 65432741
4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60802662
1-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 65435292
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 28740773
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1,5-dimethylpyrrole-2-carboxamide
CID 81268033

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 65432162) is 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)Nc1ccc(C#CCO)c(F)c1.
What is the InChIKey of 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is DGLGUTVMZBRPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2/c1-19-9-11(16)7-14(19)15(21)18-12-5-4-10(3-2-6-20)13(17)8-12/h4-5,7-9,20H,6H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide?
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 306.72 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 65432162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).