N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide

C17H17N5O2 — CID 99612659

IUPACN-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESC#Cc1cccc(NC(=O)C(=O)N2CCC[C@H]2c2nncn2C)c1
InChIInChI=1S/C17H17N5O2/c1-3-12-6-4-7-13(10-12)19-16(23)17(24)22-9-5-8-14(22)15-20-18-11-21(15)2/h1,4,6-7,10-11,14H,5,8-9H2,2H3,(H,19,23)/t14-/m0/s1
InChIKeyHFLIHSBHKYZTEG-AWEZNQCLSA-N
MW323.36 g/mol
LogP1.10
Rot. Bonds2

About N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide

N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 99612659) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID99612659
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESC#Cc1cccc(NC(=O)C(=O)N2CCC[C@H]2c2nncn2C)c1
InChIInChI=1S/C17H17N5O2/c1-3-12-6-4-7-13(10-12)19-16(23)17(24)22-9-5-8-14(22)15-20-18-11-21(15)2/h1,4,6-7,10-11,14H,5,8-9H2,2H3,(H,19,23)/t14-/m0/s1
InChIKeyHFLIHSBHKYZTEG-AWEZNQCLSA-N
XLogP1.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-2-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide
CID 99612660
N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
(2R)-N-(3-cyclopropyl-4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124886177
(2R)-N-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 97252732
N'-(3-ethynylphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]oxamide
CID 95312423
N-(3-methylsulfanylphenyl)-2-oxo-2-(2-phenylpyrrolidin-1-yl)acetamide
CID 60551840
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
N-[(1-acetylpyrrolidin-2-yl)methyl]-N'-(3-ethynylphenyl)propanediamide
CID 166259559
N-[(3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052104
N-(3-ethynylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46569372
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485
2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide
CID 95762009

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide (CID 99612659) is N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide is C#Cc1cccc(NC(=O)C(=O)N2CCC[C@H]2c2nncn2C)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is HFLIHSBHKYZTEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-12-6-4-7-13(10-12)19-16(23)17(24)22-9-5-8-14(22)15-20-18-11-21(15)2/h1,4,6-7,10-11,14H,5,8-9H2,2H3,(H,19,23)/t14-/m0/s1.
What are the key properties of N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide?
N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 323.36 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 99612659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).