1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C15H21N3O — CID 90910603

IUPAC1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESC#Cc1cnc(C2CCCN2C(=O)C(C)C(C)C)[nH]1
InChIInChI=1S/C15H21N3O/c1-5-12-9-16-14(17-12)13-7-6-8-18(13)15(19)11(4)10(2)3/h1,9-11,13H,6-8H2,2-4H3,(H,16,17)
InChIKeyCMAJQZCZTPCWIN-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.35
Rot. Bonds3

About 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 90910603) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID90910603
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESC#Cc1cnc(C2CCCN2C(=O)C(C)C(C)C)[nH]1
InChIInChI=1S/C15H21N3O/c1-5-12-9-16-14(17-12)13-7-6-8-18(13)15(19)11(4)10(2)3/h1,9-11,13H,6-8H2,2-4H3,(H,16,17)
InChIKeyCMAJQZCZTPCWIN-UHFFFAOYSA-N
XLogP2.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545570
2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 123539346
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385077
2,3-dimethyl-1-[2-[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122504749
5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine
CID 144689917
(2S)-2-amino-1-[(2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 141310537
methyl N-[(2S)-1-[(2S)-2-[5-[2-[3,5-bis[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146071928
(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 58490659
[1-[2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 150728755
[1-[2-(5-chloro-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 145201835
[(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 67003911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 90910603) is 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is C#Cc1cnc(C2CCCN2C(=O)C(C)C(C)C)[nH]1.
What is the InChIKey of 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is CMAJQZCZTPCWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-5-12-9-16-14(17-12)13-7-6-8-18(13)15(19)11(4)10(2)3/h1,9-11,13H,6-8H2,2-4H3,(H,16,17).
What are the key properties of 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 90910603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).