1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one

C12H17BrN4O — CID 80582219

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(Cc2c(Br)c(C)nn2C)c1=O
InChIInChI=1S/C12H17BrN4O/c1-4-5-16-6-7-17(12(16)18)8-10-11(13)9(2)14-15(10)3/h6-7H,4-5,8H2,1-3H3
InChIKeyGWPPDJBKWHCBIV-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.91
Rot. Bonds4

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one (PubChem CID 80582219) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
PubChem CID80582219
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(Cc2c(Br)c(C)nn2C)c1=O
InChIInChI=1S/C12H17BrN4O/c1-4-5-16-6-7-17(12(16)18)8-10-11(13)9(2)14-15(10)3/h6-7H,4-5,8H2,1-3H3
InChIKeyGWPPDJBKWHCBIV-UHFFFAOYSA-N
XLogP1.91
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80582240
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one
CID 114561588
5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
CID 79355653
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
CID 66408998
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138
1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
CID 116624745
ethyl 1-methyl-5-[(2-oxo-3-propylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630397
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohex-3-en-1-one
CID 83261532
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-propylimidazol-4-yl)ethanol
CID 66129440
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one (CID 80582219) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one is CCCn1ccn(Cc2c(Br)c(C)nn2C)c1=O.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one?
The InChIKey is GWPPDJBKWHCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-4-5-16-6-7-17(12(16)18)8-10-11(13)9(2)14-15(10)3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one has a molecular weight of 313.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one is sourced from PubChem (CID 80582219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).