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

C12H11N7O2 — CID 702964

IUPAC5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole
SMILESCc1cc(C)n(-c2cc([N+](=O)[O-])ccc2-c2nn[nH]n2)n1
InChIInChI=1S/C12H11N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17)
InChIKeyKYCOMSAAUPTACB-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.58
Rot. Bonds3

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

5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole (PubChem CID 702964) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole
PubChem CID702964
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole
SMILESCc1cc(C)n(-c2cc([N+](=O)[O-])ccc2-c2nn[nH]n2)n1
InChIInChI=1S/C12H11N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17)
InChIKeyKYCOMSAAUPTACB-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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Related Compounds

5-[5-nitro-2-(1H-pyrazol-1-yl)phenyl]-1H-tetrazole
CID 593441
5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-nitrophenyl]-1H-tetrazole
CID 695270
5-methyl-1-(4-methylphenyl)-3-nitro-1H-pyrazole
CID 46924229
5-[5-nitro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole
CID 138696255
3,6-Dinitro-1-phenylindazole
CID 13221052
1-Methyl-6-nitro-1H-indazol-3-amine
CID 12649191
1-tert-butyl-3-nitro-1H-indazole
CID 69036629
5-[1-(2-Ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90032835
5-[[3,5-diethyl-1-[(4-nitrophenyl)methyl]pyrazol-4-yl]methyl]-2H-tetrazole
CID 176223121
5-[4-(3,5-dimethylpyrazolyl)-3-nitrophenyl]-1H-1,2,3,4-tetraazole
CID 782368
5-[2-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
CID 3539616
5-[2-(3,5-Dimethylpyrazol-1-yl)-5-nitrophenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
CID 6922472

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole?
The IUPAC name of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole (CID 702964) is 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole is Cc1cc(C)n(-c2cc([N+](=O)[O-])ccc2-c2nn[nH]n2)n1.
What is the InChIKey of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole?
The InChIKey is KYCOMSAAUPTACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-7-5-8(2)18(15-7)11-6-9(19(20)21)3-4-10(11)12-13-16-17-14-12/h3-6H,1-2H3,(H,13,14,16,17).
What are the key properties of 5-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole?
5-[2-(3,5-dimethylpyrazol-1-yl)-4-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-[2-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-2H-tetrazole is sourced from PubChem (CID 702964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).