N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide

C19H17N5O4 — CID 122508619

IUPACN-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCN1CC[C@](O)(C#Cc2cccc(NC(=O)c3n[nH]c4c3CNC4=O)c2)C1=O
InChIInChI=1S/C19H17N5O4/c1-24-8-7-19(28,18(24)27)6-5-11-3-2-4-12(9-11)21-17(26)15-13-10-20-16(25)14(13)22-23-15/h2-4,9,28H,7-8,10H2,1H3,(H,20,25)(H,21,26)(H,22,23)/t19-/m1/s1
InChIKeyKPUTWAGXGJAIMO-LJQANCHMSA-N
MW379.38 g/mol
LogP-0.15
Rot. Bonds2

About N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide

N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide (PubChem CID 122508619) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
PubChem CID122508619
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC NameN-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
SMILESCN1CC[C@](O)(C#Cc2cccc(NC(=O)c3n[nH]c4c3CNC4=O)c2)C1=O
InChIInChI=1S/C19H17N5O4/c1-24-8-7-19(28,18(24)27)6-5-11-3-2-4-12(9-11)21-17(26)15-13-10-20-16(25)14(13)22-23-15/h2-4,9,28H,7-8,10H2,1H3,(H,20,25)(H,21,26)(H,22,23)/t19-/m1/s1
InChIKeyKPUTWAGXGJAIMO-LJQANCHMSA-N
XLogP-0.15
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide
CID 122508705
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 122508511
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 140729025
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
CID 122508504
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(5-methyl-1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 122508602
ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
CID 159201163
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 158179069
methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123256368
methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
CID 123533405
3-(difluoromethyl)-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 123922620
methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate
CID 123599950

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide (CID 122508619) is N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide is CN1CC[C@](O)(C#Cc2cccc(NC(=O)c3n[nH]c4c3CNC4=O)c2)C1=O.
What is the InChIKey of N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
The InChIKey is KPUTWAGXGJAIMO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-24-8-7-19(28,18(24)27)6-5-11-3-2-4-12(9-11)21-17(26)15-13-10-20-16(25)14(13)22-23-15/h2-4,9,28H,7-8,10H2,1H3,(H,20,25)(H,21,26)(H,22,23)/t19-/m1/s1.
What are the key properties of N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide?
N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide has a molecular weight of 379.38 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122508619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).