(1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol

C7H11N5O — CID 83092774

IUPAC(1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)cc1[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C7H11N5O/c1-5-6(4-12(2)10-5)7(13)3-9-11-8/h4,7,13H,3H2,1-2H3/t7-/m1/s1
InChIKeyUIVMGWILUKWYQY-SSDOTTSWSA-N
MW181.20 g/mol
LogP1.07
Rot. Bonds3

About (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol

(1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol (PubChem CID 83092774) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol
PubChem CID83092774
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name(1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol
SMILESCc1nn(C)cc1[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C7H11N5O/c1-5-6(4-12(2)10-5)7(13)3-9-11-8/h4,7,13H,3H2,1-2H3/t7-/m1/s1
InChIKeyUIVMGWILUKWYQY-SSDOTTSWSA-N
XLogP1.07
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol?
The IUPAC name of (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol (CID 83092774) is (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol.
What is the SMILES notation for (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol?
The canonical SMILES for (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol is Cc1nn(C)cc1[C@H](O)CN=[N+]=[N-].
What is the InChIKey of (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol?
The InChIKey is UIVMGWILUKWYQY-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11N5O/c1-5-6(4-12(2)10-5)7(13)3-9-11-8/h4,7,13H,3H2,1-2H3/t7-/m1/s1.
What are the key properties of (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol?
(1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol has a molecular weight of 181.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-azido-1-(1,3-dimethylpyrazol-4-yl)ethanol is sourced from PubChem (CID 83092774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).