5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole

C15H17N3O4 — CID 70656415

IUPAC5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccnn1C1CCCCO1
InChIInChI=1S/C15H17N3O4/c1-21-14-10-11(18(19)20)5-6-12(14)13-7-8-16-17(13)15-4-2-3-9-22-15/h5-8,10,15H,2-4,9H2,1H3
InChIKeySKBCDSPHVCNOQE-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.17
Rot. Bonds4

About 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole

5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole (PubChem CID 70656415) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole
PubChem CID70656415
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccnn1C1CCCCO1
InChIInChI=1S/C15H17N3O4/c1-21-14-10-11(18(19)20)5-6-12(14)13-7-8-16-17(13)15-4-2-3-9-22-15/h5-8,10,15H,2-4,9H2,1H3
InChIKeySKBCDSPHVCNOQE-UHFFFAOYSA-N
XLogP3.17
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.17
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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Related Compounds

5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
1-[3-[4-(2-Methylpyrazol-3-yl)phenoxy]propyl]piperidine
CID 56661468
5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 14300926
(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-nitrophenyl)methoxy]methanimine
CID 44399380
3-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956822
5-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956823
1-(3-Methoxyphenyl)-3-phenylpyrazole
CID 54518922
3-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]oxy-N-methyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 22902391
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
1-Methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285756

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole?
The IUPAC name of 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole (CID 70656415) is 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole is COc1cc([N+](=O)[O-])ccc1-c1ccnn1C1CCCCO1.
What is the InChIKey of 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole?
The InChIKey is SKBCDSPHVCNOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-14-10-11(18(19)20)5-6-12(14)13-7-8-16-17(13)15-4-2-3-9-22-15/h5-8,10,15H,2-4,9H2,1H3.
What are the key properties of 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole?
5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole has a molecular weight of 303.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-nitrophenyl)-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 70656415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).