1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

C21H23N7O3 — CID 145143303

IUPAC1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-n2cc(Nc3ccn(C)n3)c(C(N)=O)n2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C16H14N6O.C5H9NO2/c1-3-11-5-4-6-12(9-11)22-10-13(15(20-22)16(17)23)18-14-7-8-21(2)19-14;1-6-3-2-4(7)5(6)8/h1,4-10H,2H3,(H2,17,23)(H,18,19);4,7H,2-3H2,1H3
InChIKeyBNWPMIPHKDDRHV-UHFFFAOYSA-N
MW421.46 g/mol
LogP0.64
Rot. Bonds4

About 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one

1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143303) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143303
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-n2cc(Nc3ccn(C)n3)c(C(N)=O)n2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C16H14N6O.C5H9NO2/c1-3-11-5-4-6-12(9-11)22-10-13(15(20-22)16(17)23)18-14-7-8-21(2)19-14;1-6-3-2-4(7)5(6)8/h1,4-10H,2H3,(H2,17,23)(H,18,19);4,7H,2-3H2,1H3
InChIKeyBNWPMIPHKDDRHV-UHFFFAOYSA-N
XLogP0.64
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
CID 145143211
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;1-(3-ethynylphenyl)-4-(methylamino)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143188
acetylene;4-amino-1-(3-ethynylphenyl)pyrazole-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143343
4-(ethylamino)-1-(3-ethynylphenyl)pyrazole-3-carboxamide
CID 145143409
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
6-(3-ethynylphenyl)-4-pyrimidin-2-ylpyridine-2-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793987
3-(3-ethynylphenyl)indazole-1-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one
CID 144793213

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one (CID 145143303) is 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-n2cc(Nc3ccn(C)n3)c(C(N)=O)n2)c1.CN1CCC(O)C1=O.
What is the InChIKey of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is BNWPMIPHKDDRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O.C5H9NO2/c1-3-11-5-4-6-12(9-11)22-10-13(15(20-22)16(17)23)18-14-7-8-21(2)19-14;1-6-3-2-4(7)5(6)8/h1,4-10H,2H3,(H2,17,23)(H,18,19);4,7H,2-3H2,1H3.
What are the key properties of 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one?
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 421.46 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).