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

C10H10BrClN4O — CID 114561588

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one
SMILESCc1nn(C)c(Cn2ccnc(Cl)c2=O)c1Br
InChIInChI=1S/C10H10BrClN4O/c1-6-8(11)7(15(2)14-6)5-16-4-3-13-9(12)10(16)17/h3-4H,5H2,1-2H3
InChIKeyKIZLZCAYMFLVLF-UHFFFAOYSA-N
MW317.57 g/mol
LogP1.75
Rot. Bonds2

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

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one (PubChem CID 114561588) has the molecular formula C10H10BrClN4O and a molecular weight of 317.57 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one
PubChem CID114561588
Molecular FormulaC10H10BrClN4O
Molecular Weight317.57 g/mol
Exact Mass315.97
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one
SMILESCc1nn(C)c(Cn2ccnc(Cl)c2=O)c1Br
InChIInChI=1S/C10H10BrClN4O/c1-6-8(11)7(15(2)14-6)5-16-4-3-13-9(12)10(16)17/h3-4H,5H2,1-2H3
InChIKeyKIZLZCAYMFLVLF-UHFFFAOYSA-N
XLogP1.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one (CID 114561588) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one is Cc1nn(C)c(Cn2ccnc(Cl)c2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one?
The InChIKey is KIZLZCAYMFLVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN4O/c1-6-8(11)7(15(2)14-6)5-16-4-3-13-9(12)10(16)17/h3-4H,5H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one has a molecular weight of 317.57 g/mol, XLogP of 1.75, 2 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-chloropyrazin-2-one is sourced from PubChem (CID 114561588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).