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

C15H14ClN3O2 — CID 102821179

IUPAC4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1cc(C#CCCO)ccn1
InChIInChI=1S/C15H14ClN3O2/c1-19-10-12(16)9-13(19)15(21)18-14-8-11(5-6-17-14)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,17,18,21)
InChIKeyRHTHEWKCPCWIHT-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.06
Rot. Bonds3

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

4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide (PubChem CID 102821179) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
PubChem CID102821179
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1cc(C#CCCO)ccn1
InChIInChI=1S/C15H14ClN3O2/c1-19-10-12(16)9-13(19)15(21)18-14-8-11(5-6-17-14)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,17,18,21)
InChIKeyRHTHEWKCPCWIHT-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(4-hydroxybut-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60802662
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 102821240
5-(4-hydroxybut-1-ynyl)-N-(4-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 62959332
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 102821209
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-4,5-dimethylthiophene-2-carboxamide
CID 102821106
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 102820804
2-ethoxy-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]acetamide
CID 102821194
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
3-ethyl-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylpyrazole-5-carboxamide
CID 102820968
4,4,4-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]butanamide
CID 102821162
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]cyclopentanecarboxamide
CID 102821245

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide (CID 102821179) is 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)Nc1cc(C#CCCO)ccn1.
What is the InChIKey of 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is RHTHEWKCPCWIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-19-10-12(16)9-13(19)15(21)18-14-8-11(5-6-17-14)4-2-3-7-20/h5-6,8-10,20H,3,7H2,1H3,(H,17,18,21).
What are the key properties of 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide?
4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 102821179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).