3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

C21H20N4O3 — CID 144793213

IUPAC3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nn(C(N)=O)c3ccccc23)c1.CN1CCC(O)C1=O
InChIInChI=1S/C16H11N3O.C5H9NO2/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)19(18-15)16(17)20;1-6-3-2-4(7)5(6)8/h1,3-10H,(H2,17,20);4,7H,2-3H2,1H3
InChIKeyTVJHMIGTIZXUIM-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.82
Rot. Bonds1

About 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144793213) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144793213
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nn(C(N)=O)c3ccccc23)c1.CN1CCC(O)C1=O
InChIInChI=1S/C16H11N3O.C5H9NO2/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)19(18-15)16(17)20;1-6-3-2-4(7)5(6)8/h1,3-10H,(H2,17,20);4,7H,2-3H2,1H3
InChIKeyTVJHMIGTIZXUIM-UHFFFAOYSA-N
XLogP1.82
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
2-(3-ethynylphenyl)-5-(methanesulfonamido)-1,3-thiazole-4-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143406
5-(dimethylcarbamoylamino)-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143227
2-(3-ethynylphenyl)-5-(oxetan-3-ylamino)-1,3-thiazole-4-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143403
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
ethane;(3-ethynylphenyl)-difluoroborane;3-hydroxy-1-methylpyrrolidin-2-one;methanol
CID 144793981
4-[(E)-but-2-en-2-yl]-2-(3-ethynylphenyl)pyrimidine;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793995
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143303

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (CID 144793213) is 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2nn(C(N)=O)c3ccccc23)c1.CN1CCC(O)C1=O.
What is the InChIKey of 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is TVJHMIGTIZXUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O.C5H9NO2/c1-2-11-6-5-7-12(10-11)15-13-8-3-4-9-14(13)19(18-15)16(17)20;1-6-3-2-4(7)5(6)8/h1,3-10H,(H2,17,20);4,7H,2-3H2,1H3.
What are the key properties of 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 376.42 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144793213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).