5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole

C19H17N7O2 — CID 90032835

IUPAC5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESCCc1ccccc1-n1cc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cn1
InChIInChI=1S/C19H17N7O2/c1-2-15-5-3-4-6-18(15)24-13-16(11-20-24)19-21-23-25(22-19)12-14-7-9-17(10-8-14)26(27)28/h3-11,13H,2,12H2,1H3
InChIKeyRDXHVNCDQMNMJU-UHFFFAOYSA-N
MW375.39 g/mol
LogP3.04
Rot. Bonds6

About 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole

5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (PubChem CID 90032835) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
PubChem CID90032835
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
SMILESCCc1ccccc1-n1cc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cn1
InChIInChI=1S/C19H17N7O2/c1-2-15-5-3-4-6-18(15)24-13-16(11-20-24)19-21-23-25(22-19)12-14-7-9-17(10-8-14)26(27)28/h3-11,13H,2,12H2,1H3
InChIKeyRDXHVNCDQMNMJU-UHFFFAOYSA-N
XLogP3.04
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-phenyl-4-{2,4,6-trisnitrophenyl}-1H-pyrazole
CID 4249116
5-[5-nitro-2-(1H-pyrazol-1-yl)phenyl]-1H-tetrazole
CID 593441
3-(4-fluorophenyl)-4-[(3R)-5-(4-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 57402945
3-(4-Fluorophenyl)-4-[5-(4-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 71594535
5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1H-tetrazole
CID 702964
1,4-Bis(4-nitrophenyl)pyrazole
CID 76319886
1-(4-Nitrophenyl)-5-phenyl-3-(1-phenylpyrazol-4-yl)pyrazole
CID 11143979
3-(4-Nitrophenyl)-1-phenyl-1H-pyrazole
CID 12957613
3-(4-fluorophenyl)-4-[2-(4-nitrophenyl)vinyl]-1-phenyl-1H-pyrazole
CID 5344754
3-Methyl-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1-phenylpyrazole
CID 76313387
5-(1,3-diphenylpyrazol-4-yl)-2H-tetrazole
CID 76316679
5-[3-(4-Fluorophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]-3-methyl-1-phenylpyrazole
CID 76320623

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The IUPAC name of 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole (CID 90032835) is 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The canonical SMILES for 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is CCc1ccccc1-n1cc(-c2nnn(Cc3ccc([N+](=O)[O-])cc3)n2)cn1.
What is the InChIKey of 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
The InChIKey is RDXHVNCDQMNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-2-15-5-3-4-6-18(15)24-13-16(11-20-24)19-21-23-25(22-19)12-14-7-9-17(10-8-14)26(27)28/h3-11,13H,2,12H2,1H3.
What are the key properties of 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole?
5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole has a molecular weight of 375.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethylphenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole is sourced from PubChem (CID 90032835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).