(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

C9H10BrN3O3 — CID 125492023

IUPAC(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCn1cc(Br)c(N2C[C@H](C(=O)O)CC2=O)n1
InChIInChI=1S/C9H10BrN3O3/c1-12-4-6(10)8(11-12)13-3-5(9(15)16)2-7(13)14/h4-5H,2-3H2,1H3,(H,15,16)/t5-/m1/s1
InChIKeyXEFDXUBBECGRCR-RXMQYKEDSA-N
MW288.10 g/mol
LogP0.62
Rot. Bonds2

About (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 125492023) has the molecular formula C9H10BrN3O3 and a molecular weight of 288.10 g/mol. Its IUPAC name is (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID125492023
Molecular FormulaC9H10BrN3O3
Molecular Weight288.10 g/mol
Exact Mass286.99
IUPAC Name(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCn1cc(Br)c(N2C[C@H](C(=O)O)CC2=O)n1
InChIInChI=1S/C9H10BrN3O3/c1-12-4-6(10)8(11-12)13-3-5(9(15)16)2-7(13)14/h4-5H,2-3H2,1H3,(H,15,16)/t5-/m1/s1
InChIKeyXEFDXUBBECGRCR-RXMQYKEDSA-N
XLogP0.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691028
1-(3-amino-5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692100
5-bromo-2-(4-carboxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168691534
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
1-(5-bromo-3-formyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691547
1-(6-bromo-2-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691094
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690509
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005
1-(5-bromo-4-chloropyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691966
1-(3-amino-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692272
1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692302
(3R)-1-(5-methyl-1-propylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 42580041

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 125492023) is (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid is Cn1cc(Br)c(N2C[C@H](C(=O)O)CC2=O)n1.
What is the InChIKey of (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XEFDXUBBECGRCR-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10BrN3O3/c1-12-4-6(10)8(11-12)13-3-5(9(15)16)2-7(13)14/h4-5H,2-3H2,1H3,(H,15,16)/t5-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid?
(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 288.10 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125492023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).