(4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one

C14H19N5O — CID 96581489

IUPAC(4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C[C@@H](n2ccnc2-c2nccn2C)CC1=O
InChIInChI=1S/C14H19N5O/c1-10(2)19-9-11(8-12(19)20)18-7-5-16-14(18)13-15-4-6-17(13)3/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyVCNNJEMDEFJKCZ-NSHDSACASA-N
MW273.34 g/mol
LogP1.47
Rot. Bonds3

About (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one

(4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 96581489) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID96581489
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name(4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1C[C@@H](n2ccnc2-c2nccn2C)CC1=O
InChIInChI=1S/C14H19N5O/c1-10(2)19-9-11(8-12(19)20)18-7-5-16-14(18)13-15-4-6-17(13)3/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyVCNNJEMDEFJKCZ-NSHDSACASA-N
XLogP1.47
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[2-(4-phenyl-1,3-thiazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one
CID 97042055
1-(3-chlorophenyl)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]pyrrolidin-2-one
CID 154568444
4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]thiane 1,1-dioxide
CID 155918918
4-[2-(2-methylpyrimidin-4-yl)imidazol-1-yl]-1-propylpyrrolidin-2-one
CID 154563511
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
4-[2-(furan-2-yl)imidazol-1-yl]-1-phenylpyrrolidin-2-one
CID 156587008
4-(aminomethyl)-1-propan-2-ylpyrrolidin-2-one
CID 44827665
4-(3,4-dihydroxypyrrolidine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 106671002
(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 154818058
tert-butyl N-[(3S)-5-oxo-1-propan-2-ylpyrrolidin-3-yl]carbamate
CID 168817443
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-cyclopropyl-3-(pentan-2-ylamino)pyrazin-2-one
CID 62940516

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 96581489) is (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1C[C@@H](n2ccnc2-c2nccn2C)CC1=O.
What is the InChIKey of (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is VCNNJEMDEFJKCZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5O/c1-10(2)19-9-11(8-12(19)20)18-7-5-16-14(18)13-15-4-6-17(13)3/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one?
(4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 273.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 96581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).