3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole

C19H16N6O3 — CID 154572978

IUPAC3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
SMILESCCOc1n[nH]c(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H16N6O3/c1-2-28-19-20-18(21-22-19)16-12-24(14-6-4-3-5-7-14)23-17(16)13-8-10-15(11-9-13)25(26)27/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyRKMQLNFGESCMLT-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.63
Rot. Bonds6

About 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole

3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole (PubChem CID 154572978) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
PubChem CID154572978
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole
SMILESCCOc1n[nH]c(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H16N6O3/c1-2-28-19-20-18(21-22-19)16-12-24(14-6-4-3-5-7-14)23-17(16)13-8-10-15(11-9-13)25(26)27/h3-12H,2H2,1H3,(H,20,21,22)
InChIKeyRKMQLNFGESCMLT-UHFFFAOYSA-N
XLogP3.63
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.63
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

4-[4-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-phenylpyrazol-3-yl]phenol
CID 154572966
5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole
CID 156600249
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593
3-ethoxy-1-(4-nitrophenyl)-1,2,4-triazole
CID 10105417
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
(3,3-dimethyl-2-oxobutyl) 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetate
CID 8973770
1-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-5-nitropyridin-2-one
CID 38896129
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 32939739
4-(4-nitrophenyl)-1-phenylpyrazole-3-carbonyl chloride
CID 13069707
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole (CID 154572978) is 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole is CCOc1n[nH]c(-c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
The InChIKey is RKMQLNFGESCMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3/c1-2-28-19-20-18(21-22-19)16-12-24(14-6-4-3-5-7-14)23-17(16)13-8-10-15(11-9-13)25(26)27/h3-12H,2H2,1H3,(H,20,21,22).
What are the key properties of 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole?
3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole has a molecular weight of 376.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 154572978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).