5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole

C12H11N7O2 — CID 782368

IUPAC5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole
SMILESCc1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N7O2/c1-7-5-8(2)18(15-7)10-4-3-9(6-11(10)19(20)21)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17)
InChIKeyPOKRTZRVRAHENR-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.58
Rot. Bonds3

About 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole

5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole (PubChem CID 782368) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole
PubChem CID782368
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole
SMILESCc1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N7O2/c1-7-5-8(2)18(15-7)10-4-3-9(6-11(10)19(20)21)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17)
InChIKeyPOKRTZRVRAHENR-UHFFFAOYSA-N
XLogP1.58
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole?
The IUPAC name of 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole (CID 782368) is 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole?
The canonical SMILES for 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole is Cc1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2[N+](=O)[O-])n1.
What is the InChIKey of 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole?
The InChIKey is POKRTZRVRAHENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-7-5-8(2)18(15-7)10-4-3-9(6-11(10)19(20)21)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17).
What are the key properties of 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole?
5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole has a molecular weight of 285.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]-2H-tetrazole is sourced from PubChem (CID 782368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).