4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol

C10H17N5O2 — CID 171879122

IUPAC4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol
SMILESCc1nn(C)c(C)c1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C10H17N5O2/c1-6-9(7(2)15(3)13-6)10(17)8(16)4-5-12-14-11/h8,10,16-17H,4-5H2,1-3H3
InChIKeyDFYUCEJJGWOAFC-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.13
Rot. Bonds5

About 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol

4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol (PubChem CID 171879122) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol
PubChem CID171879122
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol
SMILESCc1nn(C)c(C)c1C(O)C(O)CCN=[N+]=[N-]
InChIInChI=1S/C10H17N5O2/c1-6-9(7(2)15(3)13-6)10(17)8(16)4-5-12-14-11/h8,10,16-17H,4-5H2,1-3H3
InChIKeyDFYUCEJJGWOAFC-UHFFFAOYSA-N
XLogP1.13
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol (CID 171879122) is 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol is Cc1nn(C)c(C)c1C(O)C(O)CCN=[N+]=[N-].
What is the InChIKey of 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol?
The InChIKey is DFYUCEJJGWOAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-6-9(7(2)15(3)13-6)10(17)8(16)4-5-12-14-11/h8,10,16-17H,4-5H2,1-3H3.
What are the key properties of 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol?
4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol has a molecular weight of 239.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(1,3,5-trimethylpyrazol-4-yl)butane-1,2-diol is sourced from PubChem (CID 171879122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).