3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole

C21H19N5O3 — CID 78427166

IUPAC3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole
SMILESCc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H19N5O3/c1-15-12-20(24(22-15)17-6-4-3-5-7-17)14-29-21-13-16(2)23-25(21)18-8-10-19(11-9-18)26(27)28/h3-13H,14H2,1-2H3
InChIKeyUOJHFEDSSYTFFJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.16
Rot. Bonds6

About 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole

3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole (PubChem CID 78427166) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole
PubChem CID78427166
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole
SMILESCc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H19N5O3/c1-15-12-20(24(22-15)17-6-4-3-5-7-17)14-29-21-13-16(2)23-25(21)18-8-10-19(11-9-18)26(27)28/h3-13H,14H2,1-2H3
InChIKeyUOJHFEDSSYTFFJ-UHFFFAOYSA-N
XLogP4.16
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
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 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole?
The IUPAC name of 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole (CID 78427166) is 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole.
What is the SMILES notation for 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole?
The canonical SMILES for 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole is Cc1cc(COc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole?
The InChIKey is UOJHFEDSSYTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-15-12-20(24(22-15)17-6-4-3-5-7-17)14-29-21-13-16(2)23-25(21)18-8-10-19(11-9-18)26(27)28/h3-13H,14H2,1-2H3.
What are the key properties of 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole?
3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole has a molecular weight of 389.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]oxymethyl]-1-phenylpyrazole is sourced from PubChem (CID 78427166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).