5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole

C13H15N5 — CID 136926431

IUPAC5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole
SMILESCCC(C)c1ccc(-c2cc(N=[N+]=[N-])[nH]n2)cc1
InChIInChI=1S/C13H15N5/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(16-15-12)17-18-14/h4-9H,3H2,1-2H3,(H,15,16)
InChIKeyXRNOJZITUIGISX-UHFFFAOYSA-N
MW241.30 g/mol
LogP4.53
Rot. Bonds4

About 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole

5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole (PubChem CID 136926431) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole
PubChem CID136926431
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole
SMILESCCC(C)c1ccc(-c2cc(N=[N+]=[N-])[nH]n2)cc1
InChIInChI=1S/C13H15N5/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(16-15-12)17-18-14/h4-9H,3H2,1-2H3,(H,15,16)
InChIKeyXRNOJZITUIGISX-UHFFFAOYSA-N
XLogP4.53
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-azido-3-(4-fluoro-3-methylphenyl)-1H-pyrazole
CID 136926415
5-azido-3-(4-cyclohexylphenyl)-1H-pyrazole
CID 136926436
3-(4-butan-2-ylphenyl)-1,2-oxazol-5-amine
CID 5100398
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
azidoethane;butan-2-ylbenzene
CID 161488287
4-(4-butan-2-ylphenyl)-6-methylpyrimidin-2-amine
CID 82293127
3-(3-butan-2-ylphenyl)-5-methyl-1H-pyrazole
CID 166536495
5-azido-3-(2,5-dimethoxyphenyl)-1H-pyrazole
CID 136926401
6-(4-butan-2-ylphenyl)-N-methylpyrimidin-4-amine
CID 82477552
1-butan-2-yl-4-fluorobenzene
CID 11829648
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894881

Frequently Asked Questions

What is the IUPAC name of 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole?
The IUPAC name of 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole (CID 136926431) is 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole?
The canonical SMILES for 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole is CCC(C)c1ccc(-c2cc(N=[N+]=[N-])[nH]n2)cc1.
What is the InChIKey of 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole?
The InChIKey is XRNOJZITUIGISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-3-9(2)10-4-6-11(7-5-10)12-8-13(16-15-12)17-18-14/h4-9H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole?
5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole has a molecular weight of 241.30 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-3-(4-butan-2-ylphenyl)-1H-pyrazole is sourced from PubChem (CID 136926431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).