5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole

C11H11N3O4 — CID 162519870

IUPAC5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1ccn[nH]1
InChIInChI=1S/C11H11N3O4/c1-17-11-6-9(14(15)16)2-3-10(11)18-7-8-4-5-12-13-8/h2-6H,7H2,1H3,(H,12,13)
InChIKeyHKCOBXJBRYBDTB-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.91
Rot. Bonds5

About 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole

5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole (PubChem CID 162519870) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole
PubChem CID162519870
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole
SMILESCOc1cc([N+](=O)[O-])ccc1OCc1ccn[nH]1
InChIInChI=1S/C11H11N3O4/c1-17-11-6-9(14(15)16)2-3-10(11)18-7-8-4-5-12-13-8/h2-6H,7H2,1H3,(H,12,13)
InChIKeyHKCOBXJBRYBDTB-UHFFFAOYSA-N
XLogP1.91
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
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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Related Compounds

(2-methoxy-5-nitrophenyl)methyl 1H-pyrazole-5-carboxylate
CID 47035286
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-[(2-methoxy-4-nitrophenoxy)methyl]-5-methylpyrazine
CID 162519884
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3-thiazole
CID 79765252
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2,6-dichloro-3-[(2-methoxy-4-nitrophenoxy)methyl]pyridine
CID 106994569
2-chloro-5-[(2-methoxy-4-nitrophenoxy)methyl]-1,3,4-thiadiazole
CID 80607055
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
5-chloro-8-[(2-methoxy-4-nitrophenoxy)methyl]quinoline
CID 60619402
(NE)-N-[1-(2-methoxy-4-nitrophenoxy)propan-2-ylidene]hydroxylamine
CID 134096596

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole?
The IUPAC name of 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole (CID 162519870) is 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole.
What is the SMILES notation for 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole?
The canonical SMILES for 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole is COc1cc([N+](=O)[O-])ccc1OCc1ccn[nH]1.
What is the InChIKey of 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole?
The InChIKey is HKCOBXJBRYBDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-17-11-6-9(14(15)16)2-3-10(11)18-7-8-4-5-12-13-8/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole?
5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole has a molecular weight of 249.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-nitrophenoxy)methyl]-1H-pyrazole is sourced from PubChem (CID 162519870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).