1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

C13H13N3O3 — CID 168691481

IUPAC1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C13H13N3O3/c17-12-4-9(13(18)19)7-16(12)6-8-2-1-3-11-10(8)5-14-15-11/h1-3,5,9H,4,6-7H2,(H,14,15)(H,18,19)
InChIKeyRQQMGRVEVACUQH-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.00
Rot. Bonds3

About 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691481) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691481
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cccc3[nH]ncc23)C1
InChIInChI=1S/C13H13N3O3/c17-12-4-9(13(18)19)7-16(12)6-8-2-1-3-11-10(8)5-14-15-11/h1-3,5,9H,4,6-7H2,(H,14,15)(H,18,19)
InChIKeyRQQMGRVEVACUQH-UHFFFAOYSA-N
XLogP1.00
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691482
(3S)-5-oxo-1-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95142649
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
[1-[2-(1H-indazol-4-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682006
1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167767414
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
1-[[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22682335
1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106033262
1-(naphthalen-1-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 146675394
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
4-chloro-1-(1H-indol-4-ylmethyl)pyrrolidin-2-one
CID 168688806

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691481) is 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2cccc3[nH]ncc23)C1.
What is the InChIKey of 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RQQMGRVEVACUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12-4-9(13(18)19)7-16(12)6-8-2-1-3-11-10(8)5-14-15-11/h1-3,5,9H,4,6-7H2,(H,14,15)(H,18,19).
What are the key properties of 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).