3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

C13H18BrN5O2 — CID 175209885

IUPAC3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2nc(Br)c(C#N)c2N)CCN1C(=O)O
InChIInChI=1S/C13H18BrN5O2/c1-13(2,3)9-8(4-5-18(9)12(20)21)19-11(16)7(6-15)10(14)17-19/h8-9H,4-5,16H2,1-3H3,(H,20,21)
InChIKeyAQQBRRLEIOXRMP-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.44
Rot. Bonds1

About 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 175209885) has the molecular formula C13H18BrN5O2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID175209885
Molecular FormulaC13H18BrN5O2
Molecular Weight356.22 g/mol
Exact Mass355.06
IUPAC Name3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(n2nc(Br)c(C#N)c2N)CCN1C(=O)O
InChIInChI=1S/C13H18BrN5O2/c1-13(2,3)9-8(4-5-18(9)12(20)21)19-11(16)7(6-15)10(14)17-19/h8-9H,4-5,16H2,1-3H3,(H,20,21)
InChIKeyAQQBRRLEIOXRMP-UHFFFAOYSA-N
XLogP2.44
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-3-piperazin-1-ylpyrrolidine-1-carboxylic acid
CID 142685319
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
2-tert-butyl-3-formylpyrrolidine-1-carboxylic acid
CID 87167744
2-tert-butyl-3-[3-(4-hydroxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidine-1-carboxylic acid
CID 137243909
5-amino-4-cyano-1-piperidin-4-ylpyrazole-3-carboxylic acid
CID 82589899
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
4-(aminomethyl)-2-tert-butyl-3-methoxypiperidine-1-carboxylic acid
CID 66820004
(3S,4S)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557167
(3S,4R)-4-(5-bromo-6-methoxyindazol-2-yl)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 170557182
(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 118164564
(3R,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-methylpiperidine-1-carboxylic acid
CID 166745497
1-(5-amino-4-cyano-1-ethylpyrazol-3-yl)piperidine-3-carboxylic acid
CID 102795988

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (CID 175209885) is 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1C(n2nc(Br)c(C#N)c2N)CCN1C(=O)O.
What is the InChIKey of 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is AQQBRRLEIOXRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O2/c1-13(2,3)9-8(4-5-18(9)12(20)21)19-11(16)7(6-15)10(14)17-19/h8-9H,4-5,16H2,1-3H3,(H,20,21).
What are the key properties of 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175209885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).