4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol

C11H12ClN5O2 — CID 171880596

IUPAC4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C11H12ClN5O2/c12-7-1-3-14-11-9(7)6(5-15-11)10(19)8(18)2-4-16-17-13/h1,3,5,8,10,18-19H,2,4H2,(H,14,15)
InChIKeyDHIDJENTESWHFX-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.31
Rot. Bonds5

About 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol

4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol (PubChem CID 171880596) has the molecular formula C11H12ClN5O2 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
PubChem CID171880596
Molecular FormulaC11H12ClN5O2
Molecular Weight281.70 g/mol
Exact Mass281.07
IUPAC Name4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c[nH]c2nccc(Cl)c12
InChIInChI=1S/C11H12ClN5O2/c12-7-1-3-14-11-9(7)6(5-15-11)10(19)8(18)2-4-16-17-13/h1,3,5,8,10,18-19H,2,4H2,(H,14,15)
InChIKeyDHIDJENTESWHFX-UHFFFAOYSA-N
XLogP2.31
TPSA117.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropanenitrile
CID 171871361
4-azido-1-(5-chloro-8-hydroxyquinolin-7-yl)butane-1,2-diol
CID 171880625
4-azido-1-(2-chlorothiophen-3-yl)butane-1,2-diol
CID 171878862
1-(4-amino-2-chloro-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171880559
benzyl N-[3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171857053
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
4-azido-1-(2-fluoro-3-methyl-4-pyridinyl)butane-1,2-diol
CID 171880561
4-azido-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171879183
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
4-azido-1-(6-chloropyridazin-3-yl)butane-1,2-diol
CID 171880517
4-azido-1-(5-chloro-2-hydroxyphenyl)butane-1,2-diol
CID 171879065
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol (CID 171880596) is 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1c[nH]c2nccc(Cl)c12.
What is the InChIKey of 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol?
The InChIKey is DHIDJENTESWHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2/c12-7-1-3-14-11-9(7)6(5-15-11)10(19)8(18)2-4-16-17-13/h1,3,5,8,10,18-19H,2,4H2,(H,14,15).
What are the key properties of 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol?
4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol has a molecular weight of 281.70 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2-diol is sourced from PubChem (CID 171880596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).