1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole

C18H17N3O4 — CID 174580999

IUPAC1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
SMILESCOc1ccc(Cn2cc(Oc3ccc([N+](=O)[O-])cc3)c(C)n2)cc1
InChIInChI=1S/C18H17N3O4/c1-13-18(25-17-9-5-15(6-10-17)21(22)23)12-20(19-13)11-14-3-7-16(24-2)8-4-14/h3-10,12H,11H2,1-2H3
InChIKeyVUUZAPXJYNJVTE-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.95
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole

1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole (PubChem CID 174580999) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
PubChem CID174580999
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
SMILESCOc1ccc(Cn2cc(Oc3ccc([N+](=O)[O-])cc3)c(C)n2)cc1
InChIInChI=1S/C18H17N3O4/c1-13-18(25-17-9-5-15(6-10-17)21(22)23)12-20(19-13)11-14-3-7-16(24-2)8-4-14/h3-10,12H,11H2,1-2H3
InChIKeyVUUZAPXJYNJVTE-UHFFFAOYSA-N
XLogP3.95
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole (CID 174580999) is 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole is COc1ccc(Cn2cc(Oc3ccc([N+](=O)[O-])cc3)c(C)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole?
The InChIKey is VUUZAPXJYNJVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-13-18(25-17-9-5-15(6-10-17)21(22)23)12-20(19-13)11-14-3-7-16(24-2)8-4-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole?
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole has a molecular weight of 339.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole is sourced from PubChem (CID 174580999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).