(2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid

C9H9Br2N3O3 — CID 167883602

IUPAC(2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1c(Br)n[nH]c1Br
InChIInChI=1S/C9H9Br2N3O3/c10-6-5(7(11)13-12-6)8(15)14-3-1-2-4(14)9(16)17/h4H,1-3H2,(H,12,13)(H,16,17)/t4-/m0/s1
InChIKeyXBTVXWYFWQDTAS-BYPYZUCNSA-N
MW367.00 g/mol
LogP1.62
Rot. Bonds2

About (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 167883602) has the molecular formula C9H9Br2N3O3 and a molecular weight of 367.00 g/mol. Its IUPAC name is (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID167883602
Molecular FormulaC9H9Br2N3O3
Molecular Weight367.00 g/mol
Exact Mass364.90
IUPAC Name(2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1c(Br)n[nH]c1Br
InChIInChI=1S/C9H9Br2N3O3/c10-6-5(7(11)13-12-6)8(15)14-3-1-2-4(14)9(16)17/h4H,1-3H2,(H,12,13)(H,16,17)/t4-/m0/s1
InChIKeyXBTVXWYFWQDTAS-BYPYZUCNSA-N
XLogP1.62
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.00
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370448
1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
(2R)-1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78993916
(2S)-1-(2-bromo-6-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 104939537
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
(2R)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxylic acid
CID 79034625
(2R)-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922406
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365299
1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43565591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 167883602) is (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1c(Br)n[nH]c1Br.
What is the InChIKey of (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XBTVXWYFWQDTAS-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H9Br2N3O3/c10-6-5(7(11)13-12-6)8(15)14-3-1-2-4(14)9(16)17/h4H,1-3H2,(H,12,13)(H,16,17)/t4-/m0/s1.
What are the key properties of (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 367.00 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dibromo-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167883602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).