5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid

C9H12BrN3O2 — CID 114663172

IUPAC5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCn1ncc(Br)c1C1CCC(C(=O)O)N1
InChIInChI=1S/C9H12BrN3O2/c1-13-8(5(10)4-11-13)6-2-3-7(12-6)9(14)15/h4,6-7,12H,2-3H2,1H3,(H,14,15)
InChIKeyBZJJYSYZQROWKE-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.06
Rot. Bonds2

About 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid

5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid (PubChem CID 114663172) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid
PubChem CID114663172
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid
SMILESCn1ncc(Br)c1C1CCC(C(=O)O)N1
InChIInChI=1S/C9H12BrN3O2/c1-13-8(5(10)4-11-13)6-2-3-7(12-6)9(14)15/h4,6-7,12H,2-3H2,1H3,(H,14,15)
InChIKeyBZJJYSYZQROWKE-UHFFFAOYSA-N
XLogP1.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-methylimidazol-2-yl)pyrrolidine-2-carboxylic acid
CID 112574792
3-(4-bromo-1-methylpyrazol-5-yl)-2-methylcyclopentan-1-one
CID 114663703
(2S,5R)-5-pyridin-2-ylpyrrolidine-2-carboxylic acid;dihydrochloride
CID 154577259
5-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 112693441
(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70544231
2-(4-bromo-1-methylpyrazol-5-yl)-N-methylcyclopentan-1-amine
CID 114662893
4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
CID 114665249
5-(furan-3-yl)pyrrolidine-2-carboxylic acid
CID 55282588
(2S,5R)-5-methylpyrrolidine-2-carboxylic acid
CID 6995039
(2R,5S)-5-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 67874510
4-bromo-5-(2-chlorocycloheptyl)-1-methylpyrazole
CID 114662559
5-(4-aminophenyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 54605167

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid (CID 114663172) is 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid is Cn1ncc(Br)c1C1CCC(C(=O)O)N1.
What is the InChIKey of 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is BZJJYSYZQROWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-13-8(5(10)4-11-13)6-2-3-7(12-6)9(14)15/h4,6-7,12H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid?
5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.12 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1-methylpyrazol-5-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).