1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole

C14H17N3O3 — CID 3631325

IUPAC1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole
SMILESCOc1ccc(C(C[N+](=O)[O-])n2nc(C)cc2C)cc1
InChIInChI=1S/C14H17N3O3/c1-10-8-11(2)17(15-10)14(9-16(18)19)12-4-6-13(20-3)7-5-12/h4-8,14H,9H2,1-3H3
InChIKeyFKFRGWARPGSGIZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole

1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole (PubChem CID 3631325) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole
PubChem CID3631325
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole
SMILESCOc1ccc(C(C[N+](=O)[O-])n2nc(C)cc2C)cc1
InChIInChI=1S/C14H17N3O3/c1-10-8-11(2)17(15-10)14(9-16(18)19)12-4-6-13(20-3)7-5-12/h4-8,14H,9H2,1-3H3
InChIKeyFKFRGWARPGSGIZ-UHFFFAOYSA-N
XLogP2.37
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole (CID 3631325) is 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole is COc1ccc(C(C[N+](=O)[O-])n2nc(C)cc2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The InChIKey is FKFRGWARPGSGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-8-11(2)17(15-10)14(9-16(18)19)12-4-6-13(20-3)7-5-12/h4-8,14H,9H2,1-3H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole has a molecular weight of 275.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2-nitroethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 3631325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).