2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid

C11H16BrN3O2 — CID 83079779

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(CC2(C(=O)O)CCCN2)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-7-9(12)8(15(2)14-7)6-11(10(16)17)4-3-5-13-11/h13H,3-6H2,1-2H3,(H,16,17)
InChIKeyOFUMHRYQCMXJJE-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.24
Rot. Bonds3

About 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 83079779) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID83079779
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(CC2(C(=O)O)CCCN2)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-7-9(12)8(15(2)14-7)6-11(10(16)17)4-3-5-13-11/h13H,3-6H2,1-2H3,(H,16,17)
InChIKeyOFUMHRYQCMXJJE-UHFFFAOYSA-N
XLogP1.24
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1,3-dimethyl-5-[(2-propylpyrrolidin-2-yl)methyl]pyrazole
CID 66468066
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574933
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797116
4-bromo-5-[(3-fluoropyrrolidin-3-yl)methyl]-1,3-dimethylpyrazole
CID 112564236
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080410
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116570045
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one
CID 103457727
2-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 83079953
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976707
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
CID 81008879
4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole
CID 66466236
4-(aminomethyl)-4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclohexan-1-ol
CID 112745377

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid (CID 83079779) is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid is Cc1nn(C)c(CC2(C(=O)O)CCCN2)c1Br.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OFUMHRYQCMXJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7-9(12)8(15(2)14-7)6-11(10(16)17)4-3-5-13-11/h13H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.17 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).