(2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid

C10H9Br2N3O6 — CID 174241672

IUPAC(2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid
SMILESO=C(O)[C@@H]1CC(C(=O)O)(n2nc(Br)cc2Br)CN1C(=O)O
InChIInChI=1S/C10H9Br2N3O6/c11-5-1-6(12)15(13-5)10(8(18)19)2-4(7(16)17)14(3-10)9(20)21/h1,4H,2-3H2,(H,16,17)(H,18,19)(H,20,21)/t4-,10?/m0/s1
InChIKeyLFEBCNFLLCJXCR-YGVKFDHGSA-N
MW427.01 g/mol
LogP1.02
Rot. Bonds3

About (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid

(2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid (PubChem CID 174241672) has the molecular formula C10H9Br2N3O6 and a molecular weight of 427.01 g/mol. Its IUPAC name is (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid
PubChem CID174241672
Molecular FormulaC10H9Br2N3O6
Molecular Weight427.01 g/mol
Exact Mass424.89
IUPAC Name(2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid
SMILESO=C(O)[C@@H]1CC(C(=O)O)(n2nc(Br)cc2Br)CN1C(=O)O
InChIInChI=1S/C10H9Br2N3O6/c11-5-1-6(12)15(13-5)10(8(18)19)2-4(7(16)17)14(3-10)9(20)21/h1,4H,2-3H2,(H,16,17)(H,18,19)(H,20,21)/t4-,10?/m0/s1
InChIKeyLFEBCNFLLCJXCR-YGVKFDHGSA-N
XLogP1.02
TPSA132.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid?
The IUPAC name of (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid (CID 174241672) is (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid.
What is the SMILES notation for (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid?
The canonical SMILES for (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid is O=C(O)[C@@H]1CC(C(=O)O)(n2nc(Br)cc2Br)CN1C(=O)O.
What is the InChIKey of (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid?
The InChIKey is LFEBCNFLLCJXCR-YGVKFDHGSA-N. The full InChI is InChI=1S/C10H9Br2N3O6/c11-5-1-6(12)15(13-5)10(8(18)19)2-4(7(16)17)14(3-10)9(20)21/h1,4H,2-3H2,(H,16,17)(H,18,19)(H,20,21)/t4-,10?/m0/s1.
What are the key properties of (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid?
(2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid has a molecular weight of 427.01 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dibromopyrazol-1-yl)pyrrolidine-1,2,4-tricarboxylic acid is sourced from PubChem (CID 174241672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).