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

C12H17BrN4O — CID 80582240

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCc1nn(C)c(Cn2ccn(C(C)C)c2=O)c1Br
InChIInChI=1S/C12H17BrN4O/c1-8(2)17-6-5-16(12(17)18)7-10-11(13)9(3)14-15(10)4/h5-6,8H,7H2,1-4H3
InChIKeyQJXRHAUWRBUIRT-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.08
Rot. Bonds3

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

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80582240) 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-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID80582240
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCc1nn(C)c(Cn2ccn(C(C)C)c2=O)c1Br
InChIInChI=1S/C12H17BrN4O/c1-8(2)17-6-5-16(12(17)18)7-10-11(13)9(3)14-15(10)4/h5-6,8H,7H2,1-4H3
InChIKeyQJXRHAUWRBUIRT-UHFFFAOYSA-N
XLogP2.08
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625086
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
CID 80582219
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
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625154
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402797
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625039
1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
CID 104601268
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80663789

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one (CID 80582240) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one is Cc1nn(C)c(Cn2ccn(C(C)C)c2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is QJXRHAUWRBUIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-8(2)17-6-5-16(12(17)18)7-10-11(13)9(3)14-15(10)4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 313.20 g/mol, XLogP of 2.08, 3 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-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80582240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).