4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole

C13H14ClN3O3 — CID 116802098

IUPAC4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Oc2ccc([N+](=O)[O-])cc2CCl)cn1
InChIInChI=1S/C13H14ClN3O3/c1-9(2)16-8-12(7-15-16)20-13-4-3-11(17(18)19)5-10(13)6-14/h3-5,7-9H,6H2,1-2H3
InChIKeySXUJCWAOKWNJNS-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.90
Rot. Bonds5

About 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole

4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole (PubChem CID 116802098) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole
PubChem CID116802098
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Oc2ccc([N+](=O)[O-])cc2CCl)cn1
InChIInChI=1S/C13H14ClN3O3/c1-9(2)16-8-12(7-15-16)20-13-4-3-11(17(18)19)5-10(13)6-14/h3-5,7-9H,6H2,1-2H3
InChIKeySXUJCWAOKWNJNS-UHFFFAOYSA-N
XLogP3.90
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.90
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

1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
CID 116801632
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
[2-(1-methylpyrazol-4-yl)oxy-5-nitrophenyl]methanol
CID 116793025
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-(chloromethyl)-1-(3-iodophenoxy)-4-nitrobenzene
CID 43327392
2-(chloromethyl)-4-fluoro-1-(4-nitrophenoxy)benzene
CID 54915564
5-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800505
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
(1R)-1-[4-nitro-5-(1-propan-2-ylpyrazol-4-yl)oxythiophen-2-yl]ethanol
CID 104893661
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole (CID 116802098) is 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole is CC(C)n1cc(Oc2ccc([N+](=O)[O-])cc2CCl)cn1.
What is the InChIKey of 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole?
The InChIKey is SXUJCWAOKWNJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-9(2)16-8-12(7-15-16)20-13-4-3-11(17(18)19)5-10(13)6-14/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole?
4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole has a molecular weight of 295.73 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole is sourced from PubChem (CID 116802098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).