1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid

C12H17BrN4O3 — CID 107439578

IUPAC1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESCCn1nc(C)c(Br)c1CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H17BrN4O3/c1-3-17-9(11(13)7(2)15-17)5-16-6-10(18)14-4-8(16)12(19)20/h8H,3-6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyRYSXDVPRNIZQNR-UHFFFAOYSA-N
MW345.20 g/mol
LogP0.36
Rot. Bonds4

About 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid

1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439578) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439578
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESCCn1nc(C)c(Br)c1CN1CC(=O)NCC1C(=O)O
InChIInChI=1S/C12H17BrN4O3/c1-3-17-9(11(13)7(2)15-17)5-16-6-10(18)14-4-8(16)12(19)20/h8H,3-6H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyRYSXDVPRNIZQNR-UHFFFAOYSA-N
XLogP0.36
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid (CID 107439578) is 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid is CCn1nc(C)c(Br)c1CN1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is RYSXDVPRNIZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-3-17-9(11(13)7(2)15-17)5-16-6-10(18)14-4-8(16)12(19)20/h8H,3-6H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).