4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole

C13H14ClN3O3 — CID 103003780

IUPAC4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2cc(CCl)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H14ClN3O3/c1-16-9-11(8-15-16)4-5-20-13-6-10(7-14)2-3-12(13)17(18)19/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyOMUHAWGCVQEWQA-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.69
Rot. Bonds6

About 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole

4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole (PubChem CID 103003780) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
PubChem CID103003780
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2cc(CCl)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H14ClN3O3/c1-16-9-11(8-15-16)4-5-20-13-6-10(7-14)2-3-12(13)17(18)19/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyOMUHAWGCVQEWQA-UHFFFAOYSA-N
XLogP2.69
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003729
[3-ethoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999274
3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
CID 104799147

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole (CID 103003780) is 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole is Cn1cc(CCOc2cc(CCl)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
The InChIKey is OMUHAWGCVQEWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-16-9-11(8-15-16)4-5-20-13-6-10(7-14)2-3-12(13)17(18)19/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole has a molecular weight of 295.73 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103003780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).