acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

C20H23N5O3 — CID 145143188

IUPACacetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#C.C#Cc1cccc(-n2cc(NC)c(C(N)=O)n2)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C13H12N4O.C5H9NO2.C2H2/c1-3-9-5-4-6-10(7-9)17-8-11(15-2)12(16-17)13(14)18;1-6-3-2-4(7)5(6)8;1-2/h1,4-8,15H,2H3,(H2,14,18);4,7H,2-3H2,1H3;1-2H/t;4-;/m.0./s1
InChIKeyOHHUZFHNYXVKTC-INZIHYEWSA-N
MW381.44 g/mol
LogP0.45
Rot. Bonds3

About acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143188) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameacetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143188
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Nameacetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#C.C#Cc1cccc(-n2cc(NC)c(C(N)=O)n2)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C13H12N4O.C5H9NO2.C2H2/c1-3-9-5-4-6-10(7-9)17-8-11(15-2)12(16-17)13(14)18;1-6-3-2-4(7)5(6)8;1-2/h1,4-8,15H,2H3,(H2,14,18);4,7H,2-3H2,1H3;1-2H/t;4-;/m.0./s1
InChIKeyOHHUZFHNYXVKTC-INZIHYEWSA-N
XLogP0.45
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143357
4-acetamido-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143114
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143303
4-(ethylamino)-1-(3-ethynylphenyl)pyrazole-3-carboxamide
CID 145143409
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
CID 145143211
5-amino-2-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide;ethane;3-hydroxy-1-methylpyrrolidin-2-one
CID 145143255
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
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793213
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987

Frequently Asked Questions

What is the IUPAC name of acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (CID 145143188) is acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is C#C.C#Cc1cccc(-n2cc(NC)c(C(N)=O)n2)c1.CN1CC[C@H](O)C1=O.
What is the InChIKey of acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is OHHUZFHNYXVKTC-INZIHYEWSA-N. The full InChI is InChI=1S/C13H12N4O.C5H9NO2.C2H2/c1-3-9-5-4-6-10(7-9)17-8-11(15-2)12(16-17)13(14)18;1-6-3-2-4(7)5(6)8;1-2/h1,4-8,15H,2H3,(H2,14,18);4,7H,2-3H2,1H3;1-2H/t;4-;/m.0./s1.
What are the key properties of acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 381.44 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).