3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole

C11H11N3O3 — CID 13170686

IUPAC3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
SMILESCOc1ccc(-c2cc(C)[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-7-5-9(13-12-7)8-3-4-11(17-2)10(6-8)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKeyHENISFZRIRXUPA-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.30
Rot. Bonds3

About 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole

3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole (PubChem CID 13170686) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
PubChem CID13170686
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole
SMILESCOc1ccc(-c2cc(C)[nH]n2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-7-5-9(13-12-7)8-3-4-11(17-2)10(6-8)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKeyHENISFZRIRXUPA-UHFFFAOYSA-N
XLogP2.30
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
1-[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 3661554
2-(4-methoxy-3-nitrophenyl)-5-phenyl-1,3,4-oxadiazole
CID 17359287
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
4-bromo-5-(4-methoxy-3-nitrophenyl)-1,2-oxazol-3-amine
CID 79555784
4-methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole (CID 13170686) is 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole is COc1ccc(-c2cc(C)[nH]n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole?
The InChIKey is HENISFZRIRXUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-5-9(13-12-7)8-3-4-11(17-2)10(6-8)14(15)16/h3-6H,1-2H3,(H,12,13).
What are the key properties of 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole?
3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole has a molecular weight of 233.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 13170686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).