3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol

C14H17N5O2 — CID 170826996

IUPAC3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol
SMILESCc1cc(C)n(-c2cccc(C(O)C(O)CN=[N+]=[N-])c2)n1
InChIInChI=1S/C14H17N5O2/c1-9-6-10(2)19(17-9)12-5-3-4-11(7-12)14(21)13(20)8-16-18-15/h3-7,13-14,20-21H,8H2,1-2H3
InChIKeySWNXSOLBELKIJK-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.19
Rot. Bonds5

About 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol

3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol (PubChem CID 170826996) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol
PubChem CID170826996
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol
SMILESCc1cc(C)n(-c2cccc(C(O)C(O)CN=[N+]=[N-])c2)n1
InChIInChI=1S/C14H17N5O2/c1-9-6-10(2)19(17-9)12-5-3-4-11(7-12)14(21)13(20)8-16-18-15/h3-7,13-14,20-21H,8H2,1-2H3
InChIKeySWNXSOLBELKIJK-UHFFFAOYSA-N
XLogP2.19
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.19
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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Related Compounds

4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878650
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 16640536
1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
CID 22244617
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580
3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170826844
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
3-azido-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol
CID 170827413
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
1-(4-azidophenyl)-3,5-dimethylpyrazole
CID 150446996
3-azido-1-(2,6-dimethyl-3-pyridinyl)propane-1,2-diol
CID 170825757

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol (CID 170826996) is 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol is Cc1cc(C)n(-c2cccc(C(O)C(O)CN=[N+]=[N-])c2)n1.
What is the InChIKey of 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol?
The InChIKey is SWNXSOLBELKIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9-6-10(2)19(17-9)12-5-3-4-11(7-12)14(21)13(20)8-16-18-15/h3-7,13-14,20-21H,8H2,1-2H3.
What are the key properties of 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol?
3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol has a molecular weight of 287.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170826996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).