1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone

C15H17N3O4 — CID 2563970

IUPAC1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H17N3O4/c1-9-15(18(20)21)10(2)17(16-9)8-13-7-12(11(3)19)5-6-14(13)22-4/h5-7H,8H2,1-4H3
InChIKeyVPRNGAUQXHONTD-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone

1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone (PubChem CID 2563970) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone
PubChem CID2563970
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C15H17N3O4/c1-9-15(18(20)21)10(2)17(16-9)8-13-7-12(11(3)19)5-6-14(13)22-4/h5-7H,8H2,1-4H3
InChIKeyVPRNGAUQXHONTD-UHFFFAOYSA-N
XLogP2.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.67
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-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone (CID 2563970) is 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
The InChIKey is VPRNGAUQXHONTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-15(18(20)21)10(2)17(16-9)8-13-7-12(11(3)19)5-6-14(13)22-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone?
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone has a molecular weight of 303.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 2563970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).