1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C11H14BrN3O3 — CID 83193193

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(CN2CC(C(=O)O)CC2=O)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-6-10(12)8(14(2)13-6)5-15-4-7(11(17)18)3-9(15)16/h7H,3-5H2,1-2H3,(H,17,18)
InChIKeyNAKKUDCNQAXJRP-UHFFFAOYSA-N
MW316.16 g/mol
LogP0.92
Rot. Bonds3

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 83193193) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID83193193
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(CN2CC(C(=O)O)CC2=O)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-6-10(12)8(14(2)13-6)5-15-4-7(11(17)18)3-9(15)16/h7H,3-5H2,1-2H3,(H,17,18)
InChIKeyNAKKUDCNQAXJRP-UHFFFAOYSA-N
XLogP0.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83193343
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
CID 81008879
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106033262
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691126
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680270
4-bromo-5-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 79183615
1-amino-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,3-diazinan-2-one
CID 104601268
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79609066
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091701
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 83193193) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1nn(C)c(CN2CC(C(=O)O)CC2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NAKKUDCNQAXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-6-10(12)8(14(2)13-6)5-15-4-7(11(17)18)3-9(15)16/h7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 316.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83193193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).