3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid

C13H14BrN3O3 — CID 175498415

IUPAC3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2nc(CO)c3cc(Br)ccc32)C1
InChIInChI=1S/C13H14BrN3O3/c14-8-1-2-12-10(5-8)11(7-18)15-17(12)9-3-4-16(6-9)13(19)20/h1-2,5,9,18H,3-4,6-7H2,(H,19,20)
InChIKeyMVDSCNOFQFJZHP-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.22
Rot. Bonds2

About 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid

3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175498415) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID175498415
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2nc(CO)c3cc(Br)ccc32)C1
InChIInChI=1S/C13H14BrN3O3/c14-8-1-2-12-10(5-8)11(7-18)15-17(12)9-3-4-16(6-9)13(19)20/h1-2,5,9,18H,3-4,6-7H2,(H,19,20)
InChIKeyMVDSCNOFQFJZHP-UHFFFAOYSA-N
XLogP2.22
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid (CID 175498415) is 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(n2nc(CO)c3cc(Br)ccc32)C1.
What is the InChIKey of 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is MVDSCNOFQFJZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-8-1-2-12-10(5-8)11(7-18)15-17(12)9-3-4-16(6-9)13(19)20/h1-2,5,9,18H,3-4,6-7H2,(H,19,20).
What are the key properties of 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid?
3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 340.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-3-(hydroxymethyl)indazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175498415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).