1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C15H18N8O3 — CID 135744064

IUPAC1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESNc1nn(C(=O)CN2CCCC2C(=O)O)c(N)c1/N=N/c1cccnc1
InChIInChI=1S/C15H18N8O3/c16-13-12(20-19-9-3-1-5-18-7-9)14(17)23(21-13)11(24)8-22-6-2-4-10(22)15(25)26/h1,3,5,7,10H,2,4,6,8,17H2,(H2,16,21)(H,25,26)/b20-19+
InChIKeyMBIZRVIMPWESOI-FMQUCBEESA-N
MW358.36 g/mol
LogP1.05
Rot. Bonds5

About 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 135744064) has the molecular formula C15H18N8O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID135744064
Molecular FormulaC15H18N8O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESNc1nn(C(=O)CN2CCCC2C(=O)O)c(N)c1/N=N/c1cccnc1
InChIInChI=1S/C15H18N8O3/c16-13-12(20-19-9-3-1-5-18-7-9)14(17)23(21-13)11(24)8-22-6-2-4-10(22)15(25)26/h1,3,5,7,10H,2,4,6,8,17H2,(H2,16,21)(H,25,26)/b20-19+
InChIKeyMBIZRVIMPWESOI-FMQUCBEESA-N
XLogP1.05
TPSA165.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-pyridin-3-yloxypropanoyl)pyrrolidine-2-carboxylic acid
CID 110837105
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
(2S)-1-(3-pyrazin-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119366265
(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
(2R)-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 40787079
1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 62893590
1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 43356028
(3-hydroxypiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-2-yl]methanone
CID 119032652
[(3R)-3-hydroxypiperidin-1-yl]-[(2S)-1-(pyridin-3-ylmethyl)piperidin-2-yl]methanone
CID 100679012
1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908908
(3R)-1-pyridin-3-ylpiperidine-3-carboxylic acid
CID 86332569

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 135744064) is 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is Nc1nn(C(=O)CN2CCCC2C(=O)O)c(N)c1/N=N/c1cccnc1.
What is the InChIKey of 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MBIZRVIMPWESOI-FMQUCBEESA-N. The full InChI is InChI=1S/C15H18N8O3/c16-13-12(20-19-9-3-1-5-18-7-9)14(17)23(21-13)11(24)8-22-6-2-4-10(22)15(25)26/h1,3,5,7,10H,2,4,6,8,17H2,(H2,16,21)(H,25,26)/b20-19+.
What are the key properties of 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-diamino-4-(pyridin-3-yldiazenyl)pyrazol-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135744064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).